ses Russia officially accuses Ukraine of bomb terrorism. What does it mean? By english.pravda.ru Published On :: Tue, 02 Apr 2024 21:11:00 +0300 Russia will build a line of struggle against the "terrorist enclave” in Ukraine similarly to the line that Israel is building in its struggle against Hamas. The world will again look at the double standards of the United States at their finest. The Russian Foreign Ministry accused Ukraine of: bomb terrorism; financing of terrorism. The ministry said that investigative actions revealed Ukraine being behind the latest terrorist attacks in Russia. The department also demanded Kyiv should "arrest and extradite all persons involved” within the framework of the International Convention for the Suppression of Terrorist Bombings (ICBT) and the International Convention for the Suppression of the Financing of Terrorism. The Foreign Ministry clarified that a note to Kyiv regarding the terrorist attack at Crocus City Hall would be sent separately after the completion of the investigation. Full Article Incidents
ses Uragan MLRS: Formidable weapon with its strengths and weaknesses By english.pravda.ru Published On :: Thu, 26 Sep 2024 20:13:00 +0300 The crews of Uragan multiple launch rocket systems (MLRS) of the Vostok group of forces of the Russian Army obliterated armored vehicles of the Armed Forces of Ukraine in the area of the Vremevsky salient. Artillery crews of the group of forces in the South Donetsk direction of hostilities struck a fortified area of the Armed Forces of Ukraine in the area of the Vremevsky salient. A salvo of 16 Uragan rockets (300 kilograms each) covers an area of 42 hectares — this is equivalent to six football fields. High-explosive shells are capable of piercing through concrete shelters 1.5 meters thick. Full Article Incidents
ses Canon offers printers the power to transform their businesses at drupa 2024 By www.retailtechnologyreview.com Published On :: At drupa 2024 (Messe Düsseldorf, 28 May – 7 June 2024, Hall 8a), Canon is showcasing its full capabilities as a leading provider of end-to-end digital production print solutions and services. Under the banner of ‘The Power to Move’, Canon is demonstrating how, in collaboration with partners, it works closely with customers to deliver the transformative technologies... Full Article Exhibitions and Events Print and Label
ses Avantra showcases AI Innovation and automation leadership at SAP Sapphire Orlando and Barcelona By www.retailtechnologyreview.com Published On :: Mon, 13 Nov 4484 17:20:54 +0000 Avantra, provider of AIOps and automation solutions for SAP environments, was a prominent participant at the recent SAP Sapphire events held in Orlando and Barcelona. The company unveiled its latest AI capabilities and highlighted its pivotal role in enabling organizations to transition from manual operations to advanced automation. Full Article Data Capture Retail Supply Chain Exhibitions and Events
ses KEENON Robotics showcases smart service solutions at 2024 World Robot Conference By www.retailtechnologyreview.com Published On :: KEENON Robotics presented its latest smart service solutions with embodied intelligence at the 2024 World Robot Conference, held at the Beijing Etrong International Exhibition and Convention Center, from 21-25 August 2024. Full Article Data Capture Retail Supply Chain Exhibitions and Events
ses Make the Impossible Possible: Manhattan Showcases Latest Supply Chain Commerce Innovations and Customer Insights at Exchange 2024 By www.retailtechnologyreview.com Published On :: Building on the theme, ‘Make the impossible, possible’, Manhattan Associates has opened its annual EMEA Exchange event to an audience of more than 300 customers and press, with keynotes that introduced the European market to Manhattan Active Supply Chain Planning and Generative AI solutions; Manhattan Active Maven and Manhattan Assist. Full Article Retail Supply Chain Internet Retailing Exhibitions and Events
ses Elon Musk's Starlink satellite Internet raises Russian combat capability dramatically By english.pravda.ru Published On :: Tue, 12 Nov 2024 20:02:00 +0300 Russian military correspondent Alexander Kots said that the Russian Armed Forces use Elon Musk's technology in military actions. According to Kots, the Russian military use Starlink satellites in the special military operation zone. "The troops actively use Starlink in the SVO (SVO is a Russian abbreviation for special military operation — ed.). We use it, among other things, for broadcast to command posts, to get images from reconnaissance UAVs,” the military correspondent said. This has significantly raised the level of Russian intelligence, the military correspondent added. Full Article Incidents
ses January 2006 Co-Post of the Month: Trying to Keep Up With the Joneses By www.talkorigins.org Published On :: Added February 17, 2006: Full Article
ses Russia records largest number of COVID-19 cases since pandemic start By english.pravda.ru Published On :: Thu, 14 Oct 2021 14:07:00 +0300 In Russia, as many as 986 people died of COVID-19 over the past 24 hours. This is a new record for Russia since the start of the pandemic, the operational headquarters for the fight against the coronavirus infection said on October 14. A day earlier, on October 13, 984 deaths were reported in Russia. The total death toll since the start of the pandemic thus amounts to 220,315 people. Over the past 24 hours, 31,299 new cases of coronavirus infection were registered in the Russian Federation. This is the largest number of COVID-19 cases since the beginning of the pandemic. The total number of positive cases during the COVID-19 pandemic in Russia has thus amounted to 7.892,980. A day earlier (October 13) 28,717 cases of the coronavirus infection were recorded in the country. Full Article Health
ses Cedars-Sinai Leads Growth Initiative for Diverse-Owned Businesses By www.newswise.com Published On :: Tue, 12 Nov 2024 14:55:39 EST In an effort to foster economic growth throughout Southern California's diverse communities, Cedars-Sinai has taken a lead role in creating a first-of-its-kind centralized resource directory designed to help diverse-owned vendors secure business opportunities with Southern California hospitals. Full Article
ses Smidt Heart Institute Experts Will Give Key Presentations at AHA Scientific Sessions 2024 By www.newswise.com Published On :: Tue, 12 Nov 2024 15:40:10 EST Physicians and investigators from the Smidt Heart Institute at Cedars-Sinai will give more than 30 presentations at the American Heart Association (AHA) Scientific Sessions Nov. 16-18 in Chicago. Full Article
ses Cedars-Sinai Leads Growth Initiative for Diverse-Owned Businesses By www.newswise.com Published On :: Tue, 12 Nov 2024 14:55:39 EST In an effort to foster economic growth throughout Southern California's diverse communities, Cedars-Sinai has taken a lead role in creating a first-of-its-kind centralized resource directory designed to help diverse-owned vendors secure business opportunities with Southern California hospitals. Full Article
ses Smidt Heart Institute Experts Will Give Key Presentations at AHA Scientific Sessions 2024 By www.newswise.com Published On :: Tue, 12 Nov 2024 15:40:10 EST Physicians and investigators from the Smidt Heart Institute at Cedars-Sinai will give more than 30 presentations at the American Heart Association (AHA) Scientific Sessions Nov. 16-18 in Chicago. Full Article
ses Lean Hypotheses and Effectual Commitments: An Integrative Framework Delineating the Methods of Science and Entrepreneurship By www.newswise.com Published On :: Wed, 13 Nov 2024 06:15:47 EST Full Article
ses How Identity Impacts Bystander Responses to Workplace Mistreatment By www.newswise.com Published On :: Wed, 06 Nov 2024 09:45:47 EST Full Article
ses KDCA: Scrub Typhus Cases Increase Eightfold By world.kbs.co.kr Published On :: Fri, 08 Nov 2024 15:40:07 +0900 [Domestic] : The number of patients with the bacterial disease scrub typhus has increased eightfold over the past three weeks, prompting health authorities to urge caution. According to the Korea Disease Control and Prevention Agency(KDCA) on Friday, the number of scrub typhus patients jumped from 58 between October 13 ...[more...] Full Article Domestic
ses Main Opposition Passes Special Counsel Bill Against First Lady By world.kbs.co.kr Published On :: Fri, 08 Nov 2024 18:08:19 +0900 [Politics] : A special counsel bill aimed at investigating various allegations surrounding First Lady Kim Keon-hee was passed at the National Assembly's legislation and judiciary committee meeting on Friday. The bill was passed unilaterally at the parliamentary judiciary subcommittee by members of the opposition after ...[more...] Full Article Politics
ses Newsweek: Yoon Stresses Domestic Structural Reform By world.kbs.co.kr Published On :: Fri, 08 Nov 2024 18:45:23 +0900 [Politics] : Newsweek reported that the biggest problem plaguing President Yoon Suk Yeol is not North Korea but domestic matters. In an interview with the U.S. weekly released on Friday, President Yoon emphasized the need for “structural reform” in the country. Yoon said that the previous governments feared ...[more...] Full Article Politics
ses N. Korea Releases Results of Investigation into Alleged Drone Incursion by S. Korea By world.kbs.co.kr Published On :: Mon, 28 Oct 2024 08:35:03 +0900 [Inter-Korea] : North Korea has reiterated its accusation that the South Korean military flew a drone over Pyongyang earlier this month, claiming it took off from South Korea’s Baengnyeong Island in the Yellow Sea. In a report on Monday, the North’s state-run Korean Central News Agency(KCNA) said the country’s ...[more...] Full Article Inter-Korea
ses S. Korean Military Dismisses Accusation that Drone Flew to Pyongang from Baengnyeong Island By world.kbs.co.kr Published On :: Mon, 28 Oct 2024 13:53:00 +0900 [Inter-Korea] : The South Korean military has dismissed North Korea’s claims that a drone invaded its airspace earlier this month after taking off from the South’s Baengnyeong Island near the western de facto maritime border. At a press briefing Monday, spokesperson Lee Sung-joon from Seoul’s Joint Chiefs of ...[more...] Full Article Inter-Korea
ses NIS Assesses N. Korean Leader Upgrading Security Due to Assassination Concerns By world.kbs.co.kr Published On :: Tue, 29 Oct 2024 16:45:56 +0900 [Inter-Korea] : South Korea's intelligence agency assessed that North Korean leader Kim Jong-un has begun to upgrade his security due to concerns over a potential assassination attempt. According to rival political parties on the parliamentary Intelligence Committee on Tuesday, the assessment was made by the ...[more...] Full Article Inter-Korea
ses Cases of Heat-Related Illnesses Jump 30% This Year By world.kbs.co.kr Published On :: Sun, 13 Oct 2024 13:30:05 +0900 [Science] : The number of patients suffering from heat-related illnesses jumped over 30 percent this year from a year earlier due to the historic heat wave this summer. According to the Korea Disease Control and Prevention Agency (KDCA) on Sunday, the number of patients with heat-related illnesses from May 20 to ...[more...] Full Article Science
ses KFA Revises Rules on Selecting Head Coach of Nat'l Football Team By world.kbs.co.kr Published On :: Tue, 12 Nov 2024 17:56:28 +0900 [Sports] : The Korea Football Association(KFA) has revised its regulations on selecting the head coach of the national football team in a bid to boost the competitiveness and efficiency in operating the team. Following a meeting of its board of directors in Seoul on Tuesday, the association said that in order to ...[more...] Full Article Sports
ses Zelenskyy: N. Korea Already Seeing ‘Losses’ in Clashes with Ukraine By world.kbs.co.kr Published On :: Fri, 08 Nov 2024 09:21:08 +0900 [International] : Ukrainian President Volodymyr Zelenskyy reportedly said Thursday that “losses” have already been recorded among North Korean troops in Russia’s Kursk region in combat against Ukrainian forces. According to Reuters and AFP on Thursday, Zelenskyy made the remarks in a press conference after the ...[more...] Full Article International
ses Putin Suggests Russia Could Hold Military Exercises with N. Korea By world.kbs.co.kr Published On :: Fri, 08 Nov 2024 09:41:51 +0900 [International] : Russian President Vladimir Putin has suggested that Russia could hold military drills with North Korea. According to Reuters and the Russian state news agency TASS, Putin mentioned the possibility during a plenary session of the annual meeting of the Valdai International Discussion Club in ...[more...] Full Article International
ses Korean Proficiency Test to Expand to Six Sessions, 13 Countries in 2025 By world.kbs.co.kr Published On :: Thu, 10 Oct 2024 14:40:46 +0900 [Culture] : Considering the growing popularity of the Korean language around the world, the government plans to double the number of internet-based Test of Proficiency in Korean(TOPIK) sessions and offer the test in more countries next year. According to the education ministry on Thursday, the online test, designed to ...[more...] Full Article Culture
ses 9 Great Uses for Toothpaste Besides Brushing Your Teeth By home.howstuffworks.com Published On :: Tue, 20 Feb 2024 18:41:02 -0500 Toothpaste is for cleaning your pearly whites, right? True, but there are other cool uses for it that you may not know about. Here are nine of them. Full Article
ses RM Releases 2nd Solo Album 'Right Place, Wrong Person' By world.kbs.co.kr Published On :: 2024-05-24 RM of BTS released his second solo album 'Right Place, Wrong Person' on Friday, his first solo album since 'Indigo' in December 2022.The album carries eleven songs, including the title track...[more...] Full Article
ses No. of Economically Inactive People Increases 245,000 On-Year in August By world.kbs.co.kr Published On :: Wed, 06 Nov 2024 16:17:04 +0900 [Economy] : The number of economically inactive South Koreans increased by 245-thousand on-year in August. According to Statistics Korea on Wednesday, nearly two-point-57 million people were neither working nor looking for work. Those in their 60s made up 36-point-three percent of the total, while people in their ...[more...] Full Article Economy
ses Gov’t, Businesses Discuss Response to Donald Trump’s Reelection By world.kbs.co.kr Published On :: Thu, 07 Nov 2024 16:09:19 +0900 [Economy] : Representatives of the government and the business community met to discuss former President Donald Trump’s reelection and how it might affect trade. At a meeting presided over by Minister of Trade, Industry and Energy Ahn Duk-geun on Thursday, participants exchanged views on the likely impact of the ...[more...] Full Article Economy
ses KDI Revises Down Growth Outlook for This Year to 2.2% By world.kbs.co.kr Published On :: Tue, 12 Nov 2024 13:27:22 +0900 [Economy] : A state-run institute has revised down this year’s growth outlook by zero-point-three percentage point to two-point-two percent. In August, the Korea Development Institute(KDI) said it expected the economy to expand two-point-five percent in 2024. The institute said the economic recovery has weakened as ...[more...] Full Article Economy
ses UK assessment of technology-critical minerals and metals - British Geological Survey By news.google.com Published On :: Thu, 12 Oct 2023 08:45:08 GMT UK assessment of technology-critical minerals and metals British Geological Survey Full Article
ses BGS releases 10K maps through updated maps portal - British Geological Survey By news.google.com Published On :: Tue, 16 May 2023 07:00:00 GMT BGS releases 10K maps through updated maps portal British Geological Survey Full Article
ses New report assesses deep geothermal energy in the UK - British Geological Survey By news.google.com Published On :: Mon, 17 Jul 2023 07:00:00 GMT New report assesses deep geothermal energy in the UK British Geological Survey Full Article
ses BGS collaborates with Icelandic colleagues to assess windfarm suitability - British Geological Survey By news.google.com Published On :: Thu, 03 Oct 2024 07:00:00 GMT BGS collaborates with Icelandic colleagues to assess windfarm suitability British Geological Survey Full Article
ses Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test By journals.iucr.org Published On :: 2024-10-15 The seventh blind test of crystal structure prediction (CSP) methods substantially increased the level of complexity of the target compounds relative to the previous tests organized by the Cambridge Crystallographic Data Centre. In this work, the performance of density-functional methods is assessed using numerical atomic orbitals and the exchange-hole dipole moment dispersion correction (XDM) for the energy-ranking phase of the seventh blind test. Overall, excellent performance was seen for the two rigid molecules (XXVII, XXVIII) and for the organic salt (XXXIII). However, for the agrochemical (XXXI) and pharmaceutical (XXXII) targets, the experimental polymorphs were ranked fairly high in energy amongst the provided candidate structures and inclusion of thermal free-energy corrections from the lattice vibrations was found to be essential for compound XXXI. Based on these results, it is proposed that the importance of vibrational free-energy corrections increases with the number of rotatable bonds. Full Article text
ses Permissible domain walls in monoclinic ferroelectrics. Part II. The case of MC phases By journals.iucr.org Published On :: 2024-04-29 Monoclinic ferroelectric phases are prevalent in various functional materials, most notably mixed-ion perovskite oxides. These phases can manifest as regularly ordered long-range crystallographic structures or as macroscopic averages of the self-assembled tetragonal/rhombohedral nanodomains. The structural and physical properties of monoclinic ferroelectric phases play a pivotal role when exploring the interplay between ferroelectricity, ferroelasticity, giant piezoelectricity and multiferroicity in crystals, ceramics and epitaxial thin films. However, the complex nature of this subject presents challenges, particularly in deciphering the microstructures of monoclinic domains. In Paper I [Biran & Gorfman (2024). Acta Cryst. A80, 112–128] the geometrical principles governing the connection of domain microstructures formed by pairing MAB type monoclinic domains were elucidated. Specifically, a catalog was established of `permissible domain walls', where `permissible', as originally introduced by Fousek & Janovec [J. Appl. Phys. (1969), 40, 135–142], denotes a mismatch-free connection between two monoclinic domains along the corresponding domain wall. The present article continues the prior work by elaborating on the formalisms of permissible domain walls to describe domain microstructures formed by pairing the MC type monoclinic domains. Similarly to Paper I, 84 permissible domain walls are presented for MC type domains. Each permissible domain wall is characterized by Miller indices, the transformation matrix between the crystallographic basis vectors of the domains and, crucially, the expected separation of Bragg peaks diffracted from the matched pair of domains. All these parameters are provided in an analytical form for easy and intuitive interpretation of the results. Additionally, 2D illustrations are provided for selected instances of permissible domain walls. The findings can prove valuable for various domain-related calculations, investigations involving X-ray diffraction for domain analysis and the description of domain-related physical properties. Full Article text
ses Preliminary X-ray diffraction and ligand-binding analyses of the N-terminal domain of hypothetical protein Rv1421 from Mycobacterium tuberculosis H37Rv By journals.iucr.org Published On :: 2024-06-27 Mycobacterium tuberculosis can reside and persist in deep tissues; latent tuberculosis can evade immune detection and has a unique mechanism to convert it into active disease through reactivation. M. tuberculosis Rv1421 (MtRv1421) is a hypothetical protein that has been proposed to be involved in nucleotide binding-related metabolism in cell-growth and cell-division processes. However, due to a lack of structural information, the detailed function of MtRv1421 remains unclear. In this study, a truncated N-terminal domain (NTD) of MtRv1421, which contains a Walker A/B-like motif, was purified and crystallized using PEG 400 as a precipitant. The crystal of MtRv1421-NTD diffracted to a resolution of 1.7 Å and was considered to belong to either the C-centered monoclinic space group C2 or the I-centered orthorhombic space group I222, with unit-cell parameters a = 124.01, b = 58.55, c = 84.87 Å, β = 133.12° or a = 58.53, b = 84.86, c = 90.52 Å, respectively. The asymmetric units of the C2 or I222 crystals contained two or one monomers, respectively. In terms of the binding ability of MtRv1421-NTD to various ligands, uridine diphosphate (UDP) and UDP-N-acetylglucosamine significantly increased the melting temperature of MtRv1421-NTD, which indicates structural stabilization through the binding of these ligands. Altogether, the results reveal that a UDP moiety may be required for the interaction of MtRv1421-NTD as a nucleotide-binding protein with its ligand. Full Article text
ses Symmetries and symmetry-generated averages of elastic constants up to the sixth order of nonlinearity for all crystal classes, isotropy and transverse isotropy By journals.iucr.org Published On :: 2024-10-15 Algebraic expressions for averaging linear and nonlinear stiffness tensors from general anisotropy to different effective symmetries (11 Laue classes elastically representing all 32 crystal classes, and two non-crystalline symmetries: isotropic and cylindrical) have been derived by automatic symbolic computations of the arithmetic mean over the set of rotational transforms determining a given symmetry. This approach generalizes the Voigt average to nonlinear constants and desired approximate symmetries other than isotropic, which can be useful for a description of textured polycrystals and rocks preserving some symmetry aspects. Low-symmetry averages have been used to derive averages of higher symmetry to speed up computations. Relationships between the elastic constants of each symmetry have been deduced from their corresponding averages by resolving the rank-deficient system of linear equations. Isotropy has also been considered in terms of generalized Lamé constants. The results are published in the form of appendices in the supporting information for this article and have been deposited in the Mendeley database. Full Article text
ses In situ characterization of stresses, deformation and fracture of thin films using transmission X-ray nanodiffraction microscopy By journals.iucr.org Published On :: 2024-01-01 The use of hard X-ray transmission nano- and microdiffraction to perform in situ stress and strain measurements during deformation has recently been demonstrated and used to investigate many thin film systems. Here a newly commissioned sample environment based on a commercially available nanoindenter is presented, which is available at the NanoMAX beamline at the MAX IV synchrotron. Using X-ray nanoprobes of around 60–70 nm at 14–16 keV and a scanning step size of 100 nm, we map the strains, stresses, plastic deformation and fracture during nanoindentation of industrial coatings with thicknesses in the range of several micrometres, relatively strong texture and large grains. The successful measurements of such challenging samples illustrate broad applicability. The sample environment is openly accessible for NanoMAX beamline users through the MAX IV sample environment pool, and its capability can be further extended for specific purposes through additional available modules. Full Article text
ses Development of a portable and cost-effective femtosecond fibre laser synchronizable with synchrotron X-ray pulses By journals.iucr.org Published On :: 2024-06-20 This study introduces a compact, portable femtosecond fibre laser system designed for synchronization with SPring-8 synchrotron X-ray pulses in a uniform filling mode. Unlike traditional titanium–sapphire mode-locked lasers, which are fixed installations, our system utilizes fibre laser technology to provide a practical alternative for time-resolved spectroscopy, striking a balance between usability, portability and cost-efficiency. Comprehensive evaluations, including pulse characterization, timing jitter and frequency stability tests revealed a centre wavelength of 1600 nm, a pulse energy of 4.5 nJ, a pulse duration of 35 fs with a timing jitter of less than 9 ps, confirming the suitability of the system for time-resolved spectroscopic studies. This development enhances the feasibility of experiments that combine synchrotron X-rays and laser pulses, offering significant scientific contributions by enabling more flexible and diverse research applications. Full Article text
ses BEATS: BEAmline for synchrotron X-ray microTomography at SESAME By journals.iucr.org Published On :: 2024-07-15 The ID10 beamline of the SESAME (Synchrotron-light for Experimental Science and Applications in the Middle East) synchrotron light source in Jordan was inaugurated in June 2023 and is now open to scientific users. The beamline, which was designed and installed within the European Horizon 2020 project BEAmline for Tomography at SESAME (BEATS), provides full-field X-ray radiography and microtomography imaging with monochromatic or polychromatic X-rays up to photon energies of 100 keV. The photon source generated by a 2.9 T wavelength shifter with variable gap, and a double-multilayer monochromator system allow versatile application for experiments requiring either an X-ray beam with high intensity and flux, and/or a partially spatial coherent beam for phase-contrast applications. Sample manipulation and X-ray detection systems are designed to allow scanning samples with different size, weight and material, providing image voxel sizes from 13 µm down to 0.33 µm. A state-of-the-art computing infrastructure for data collection, three-dimensional (3D) image reconstruction and data analysis allows the visualization and exploration of results online within a few seconds from the completion of a scan. Insights from 3D X-ray imaging are key to the investigation of specimens from archaeology and cultural heritage, biology and health sciences, materials science and engineering, earth, environmental sciences and more. Microtomography scans and preliminary results obtained at the beamline demonstrate that the new beamline ID10-BEATS expands significantly the range of scientific applications that can be targeted at SESAME. Full Article text
ses In situ characterization of stresses, deformation and fracture of thin films using transmission X-ray nanodiffraction microscopy. Corrigendum By journals.iucr.org Published On :: 2024-08-06 Errors in variable subscripts, equations and Fig. 8 in Section 3.2 of the article by Lotze et al. [(2024). J. Synchrotron Rad. 31, 42–52] are corrected. Full Article text
ses Demonstration of full polarization control of soft X-ray pulses with Apple X undulators at SwissFEL using recoil ion momentum spectroscopy By journals.iucr.org Published On :: 2024-08-09 The ability to freely control the polarization of X-rays enables measurement techniques relying on circular or linear dichroism, which have become indispensable tools for characterizing the properties of chiral molecules or magnetic structures. Therefore, the demand for polarization control in X-ray free-electron lasers is increasing to enable polarization-sensitive dynamical studies on ultrafast time scales. The soft X-ray branch Athos of SwissFEL was designed with the aim of providing freely adjustable and arbitrary polarization by building its undulator solely from modules of the novel Apple X type. In this paper, the magnetic model of the linear inclined and circular Apple X polarization schemes are studied. The polarization is characterized by measuring the angular electron emission distributions of helium for various polarizations using cold target recoil ion momentum spectroscopy. The generation of fully linear polarized light of arbitrary angle, as well as elliptical polarizations of varying degree, are demonstrated. Full Article text
ses Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer By journals.iucr.org Published On :: 2024-03-28 This report presents a comprehensive investigation into the synthesis and characterization of Schiff base compounds derived from benzenesulfonamide. The synthesis process, involved the reaction between N-cycloamino-2-sulfanilamide and various substituted o-salicylaldehydes, resulted in a set of compounds that were subjected to rigorous characterization using advanced spectral techniques, including 1H NMR, 13C NMR and FT–IR spectroscopy, and single-crystal X-ray diffraction. Furthermore, an in-depth assessment of the synthesized compounds was conducted through Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) analysis, in conjunction with docking studies, to elucidate their pharmacokinetic profiles and potential. Impressively, the ADMET analysis showcased encouraging drug-likeness properties of the newly synthesized Schiff bases. These computational findings were substantiated by molecular properties derived from density functional theory (DFT) calculations using the B3LYP/6-31G* method within the Jaguar Module of Schrödinger 2023-2 from Maestro (Schrodinger LLC, New York, USA). The exploration of frontier molecular orbitals (HOMO and LUMO) enabled the computation of global reactivity descriptors (GRDs), encompassing charge separation (Egap) and global softness (S). Notably, within this analysis, one Schiff base, namely, 4-bromo-2-{N-[2-(pyrrolidine-1-sulfonyl)phenyl]carboximidoyl}phenol, 20, emerged with the smallest charge separation (ΔEgap = 3.5780 eV), signifying heightened potential for biological properties. Conversely, 4-bromo-2-{N-[2-(piperidine-1-sulfonyl)phenyl]carboximidoyl}phenol, 17, exhibited the largest charge separation (ΔEgap = 4.9242 eV), implying a relatively lower propensity for biological activity. Moreover, the synthesized Schiff bases displayed remarkeable inhibition of tankyrase poly(ADP-ribose) polymerase enzymes, integral in colon cancer, surpassing the efficacy of a standard drug used for the same purpose. Additionally, their bioavailability scores aligned closely with established medications such as trifluridine and 5-fluorouracil. The exploration of molecular electrostatic potential through colour mapping delved into the electronic behaviour and reactivity tendencies intrinsic to this diverse range of molecules. Full Article text
ses Characterization of novel mevalonate kinases from the tardigrade Ramazzottius varieornatus and the psychrophilic archaeon Methanococcoides burtonii By journals.iucr.org Published On :: 2024-02-27 Mevalonate kinase is central to the isoprenoid biosynthesis pathway. Here, high-resolution X-ray crystal structures of two mevalonate kinases are presented: a eukaryotic protein from Ramazzottius varieornatus and an archaeal protein from Methanococcoides burtonii. Both enzymes possess the highly conserved motifs of the GHMP enzyme superfamily, with notable differences between the two enzymes in the N-terminal part of the structures. Biochemical characterization of the two enzymes revealed major differences in their sensitivity to geranyl pyrophosphate and farnesyl pyrophosphate, and in their thermal stabilities. This work adds to the understanding of the structural basis of enzyme inhibition and thermostability in mevalonate kinases. Full Article text
ses The interoperability of crystallographic data and databases By journals.iucr.org Published On :: 2024-01-01 Interoperability of crystallographic data with other disciplines is essential for the smooth and rapid progress of structure-based science in the computer age. Within crystallography and closely related subject areas, there is already a high level of conformance to the generally accepted FAIR principles (that data be findable, accessible, interoperable and reusable) through the adoption of common information exchange protocols by databases, publishers, instrument vendors, experimental facilities and software authors. Driven by the success within these domains, the IUCr has worked closely with CODATA (the Committee on Data of the International Science Council) to help develop the latter's commitment to cross-domain integration of discipline-specific data. The IUCr has, in particular, emphasized the need for standards relating to data quality and completeness as an adjunct to the FAIR data landscape. This can ensure definitive reusable data, which in turn can aid interoperability across domains. A microsymposium at the IUCr 2023 Congress provided an up-to-date survey of data interoperability within and outside of crystallography, expounded using a broad range of examples. Full Article text
ses Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure By journals.iucr.org Published On :: 2024-05-10 Although COF-300 is often used as an example to study the synthesis and structure of (3D) covalent organic frameworks (COFs), knowledge of the underlying synthetic processes is still fragmented. Here, an optimized synthetic procedure based on a combination of linker protection and modulation was applied. Using this approach, the influence of time and temperature on the synthesis of COF-300 was studied. Synthesis times that were too short produced materials with limited crystallinity and porosity, lacking the typical pore flexibility associated with COF-300. On the other hand, synthesis times that were too long could be characterized by loss of crystallinity and pore order by degradation of the tetrakis(4-aminophenyl)methane (TAM) linker used. The presence of the degradation product was confirmed by visual inspection, Raman spectroscopy and X-ray photoelectron spectroscopy (XPS). As TAM is by far the most popular linker for the synthesis of 3D COFs, this degradation process might be one of the reasons why the development of 3D COFs is still lagging compared with 2D COFs. However, COF crystals obtained via an optimized procedure could be structurally probed using 3D electron diffraction (3DED). The 3DED analysis resulted in a full structure determination of COF-300 at atomic resolution with satisfying data parameters. Comparison of our 3DED-derived structural model with previously reported single-crystal X-ray diffraction data for this material, as well as parameters derived from the Cambridge Structural Database, demonstrates the high accuracy of the 3DED method for structure determination. This validation might accelerate the exploitation of 3DED as a structure determination technique for COFs and other porous materials. Full Article text
ses Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate and methyl 4- By journals.iucr.org Published On :: 2024-01-26 The crystal structures and Hirshfeld surface analyses of three similar azo compounds are reported. Methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, C16H12Cl2N2O2, (I), and methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate, C17H14Cl2N2O2, (II), crystallize in the space group P21/c with Z = 4, and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate, C18H16Cl2N2O2, (III), in the space group Poverline{1} with Z = 2. In the crystal of (I), molecules are linked by C—H⋯N hydrogen bonds, forming chains with C(6) motifs parallel to the b axis. Short intermolecular Cl⋯O contacts of 2.8421 (16) Å and weak van der Waals interactions between these chains stabilize the crystal structure. In (II), molecules are linked by C—H⋯O hydrogen bonds and C—Cl⋯π interactions, forming layers parallel to (010). Weak van der Waals interactions between these layers consolidate the molecular packing. In (III), molecules are linked by C—H⋯π and C—Cl⋯π interactions forming chains parallel to [011]. Furthermore, these chains are connected by C—Cl⋯π interactions parallel to the a axis, forming (0overline{1}1) layers. The stability of the molecular packing is ensured by van der Waals forces between these layers. Full Article text
ses Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, isopropyl 4-[4-(difluoro& By journals.iucr.org Published On :: 2024-02-08 The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C21H23F2NO4), (I), crystallizes in the monoclinic space group C2/c with Z = 8, while isopropyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C23H27F2NO4), (II) and tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C24H29F2NO4), (III) crystallize in the orthorhombic space group Pbca with Z = 8. In the crystal structure of (I), molecules are linked by N—H⋯O and C—H⋯O interactions, forming a tri-periodic network, while molecules of (II) and (III) are linked by N—H⋯O, C—H⋯F and C—H⋯π interactions, forming layers parallel to (002). The cohesion of the molecular packing is ensured by van der Waals forces between these layers. In (I), the atoms of the 4-difluoromethoxyphenyl group are disordered over two sets of sites in a 0.647 (3): 0.353 (3) ratio. In (III), the atoms of the dimethyl group attached to the cyclohexane ring, and the two carbon atoms of the cyclohexane ring are disordered over two sets of sites in a 0.646 (3):0.354 (3) ratio. Full Article text