aci Exjugador de la NFL se declara culpable por reclamaciones médicas fraudulentas de más de $29,000 By www.tdi.texas.gov Published On :: Fri, 4 Nov 2022 00:00:00 CDT El caso fue dirigido por los investigadores del Departamento de Seguros de Texas (TDI por su nombre y siglas en inglés) y los fiscales trabajando con la Oficina del Fiscal del condado Harris. Full Article
aci Exjugador de la NFL acusado por reclamaciones médicas fraudulentas By www.tdi.texas.gov Published On :: Tue, 21 Feb 2023 00:00:00 CST El exjugador de la NFL Corey Bradford se declaró culpable por presentar reclamaciones fraudulentas para reembolso de salud después de una investigación realizada por la Unidad de Fraude del Departamento de Seguros de Texas (TDI por su nombre y siglas en inglés). Full Article
aci Una investigación del Departamento de Seguros de Texas conduce a una acusación contra ajustador público By www.tdi.texas.gov Published On :: Thu, 16 Mar 2023 00:00:00 CDT Un ajustador de seguros público de Texas acusado de robar más de $268,000 en reclamaciones de seguros a múltiples víctimas ha sido acusado por un gran jurado del condado Kimble. Full Article
aci Investigación de la Oficina del jefe estatal de bomberos conduce a la acusación de un instalador de equipos de seguridad contra incendios By www.tdi.texas.gov Published On :: Mon, 3 Apr 2023 00:00:00 CDT Tras una investigación de la Oficina del jefe estatal de bomberos (State Fire Marshal’s Office, SFMO, por su nombre y siglas en inglés), un gran jurado del condado Jasper acusó a un instalador de equipos de seguridad contra incendios de dos cargos de manipulación de un documento gubernamental. Full Article
aci Exjugador de la NFL sentenciado por reclamaciones médicas fraudulentas de más de $33,000 By www.tdi.texas.gov Published On :: Wed, 26 Apr 2023 00:00:00 CDT James Adkisson, el exjugador de la NFL se declaró culpable por presentar reclamaciones fraudulentas de más de $33,000 para reembolso de salud después de una investigación realizada por la Unidad de Fraude del Departamento de Seguros de Texas (Texas Department of Insurance, TDI, por su nombre y siglas en inglés). Full Article
aci Consejos para las reclamaciones al seguro por los incendios forestales de Texas By www.tdi.texas.gov Published On :: Mon, 4 Mar 2024 00:05:00 CST Los residentes cuyas propiedades hayan sufrido daños por los incendios forestales de Texas deben llamar a su compañía de seguros para presentar una reclamación lo antes posible. Full Article
aci La investigación de TDI sobre una aseguradora sin licencia conduce a una acusación criminal By www.tdi.texas.gov Published On :: Thu, 25 Apr 2024 00:00:00 CDT Barry Jay Glenn, fundador y director ejecutivo de Salvasen Health, radicada en Houston, se entregó el martes a las autoridades del condado Harris. Glenn se enfrenta a cargos de seguro no autorizado por cobrar primas y vender planes de salud sin licencia, ni la autorización del Departamento de Seguros de Texas (Texas Department of Insurance, TDI, por su nombre y siglas en inglés). Full Article
aci Consejos de reclamaciones de seguros para los Texanos con daños por inundación By www.tdi.texas.gov Published On :: Tue, 7 May 2024 00:00:00 CDT El Departamento de Seguros de Texas (Texas Department of Insurance, TDI, por su nombre y siglas en inglés) les recuerda a las víctimas de las inundaciones que deben documentar los daños y presentar las reclamaciones al seguro de inmediato. Full Article
aci La investigación de la Oficina del Jefe Estatal de Bomberos da lugar a tres cargos por delitos graves en Luling By www.tdi.texas.gov Published On :: Tue, 3 Sep 2024 00:00:00 CDT Un individuo de Luling se enfrenta a tres cargos de delito grave después de que una investigación de la Oficina del Jefe Estatal de Bomberos (State Fire Marshal’s Office, SFMO, por su nombre y siglas en inglés) sobre un incendio en un negocio local llevó al descubrimiento de contrabando. Full Article
aci Singapore’s Cyber Security Agency award Veracity Trust Network S$1 million Grant to develop and deliver AI-powered bot detection By www.retailtechnologyreview.com Published On :: Tue, 13 Nov 3900 17:31:48 +0000 Veracity Trust Network (Veracity) has been awarded the Cybersecurity Co-Innovation and Development Fund (CCDF) CyberCall grant of S$1 million by the Cyber Security Agency Singapore (CSA). Full Article Cyber Security Artificial Intelligence
aci Pilipenko’s case: pacifists out By english.pravda.ru Published On :: Wed, 28 Dec 2022 18:13:00 +0300 Economist Vladislav Inozemtsev writes about the change in the leadership of the Federal Chamber of Lawyers “At the end of last week ... at a meeting of the Council of the Federal Chamber of Lawyers of Russia, its long-term president, Yuri Pilipenko, who has held this post since 2015, was not re-elected for another term. (It is noteworthy that on the morning of December 15, he, being a president of the Chamber, sent a letter to the head of the Council of Bars and Law Societies of Europe, James MacGuill, expressing concern about the situation with the protection of the legal rights of Russians in European countries).” Inozemtsev notes that Pilipenko is a “highly experienced lawyer” who, as it would seem, “talentedly led a professional organization of lawyers, skillfully resolving any sensitive issues in the interaction between the legal community and the authorities, and at the same time demonstrating a willingness to independently make important decisions for the legal workers without waiting for the initiatives of the Ministry of Justice and the Kremlin.” Full Article Business
aci PayPoint and Teya announce new partnership to facilitate cash deposits By www.retailtechnologyreview.com Published On :: PayPoint and Teya have entered into a partnership that has led to the launch of a new service for Teya Business Account holders at PayPoint stores nationwide. Full Article EPoS Systems Data Capture
aci Elo app turns touchscreen kiosks into facial/mask detection and temperature checkpoints By www.retailtechnologyreview.com Published On :: Wed, 13 Nov 3680 16:07:50 +0000 Elo, a Silicon Valley-based global provider of interactive solutions, has announced major enhancements to its Elo Access App. Full Article Kiosk Technology Data Capture
aci RAKEZ facilitates bank account opening for clients through RAKBANK’s Quick Apply digital kiosk By www.retailtechnologyreview.com Published On :: Ras Al Khaimah Economic Zone (RAKEZ) has tied up with RAKBANK to facilitate the opening of bank accounts for RAKEZ clients through a digital kiosk within its one-stop shop service centre in Al Hamra, Ras Al Khaimah. The new kiosk allows clients to complete their application on the spot, without the need to visit a RAKBANK branch. Full Article Kiosk Technology
aci Russia destroys Europe's largest underground gas storage facility in Ukraine By english.pravda.ru Published On :: Fri, 12 Apr 2024 19:30:00 +0300 Ukraine dreamed of becoming "the key to the security of Europe's gas supply,” the gas hub of Europe. Moscow found this unnecessary. Ukraine wants to become EU's gas hub According to Deputy Minister of Energy of Ukraine Svetlana Grinchuk, imports usually account for up to 10 billion cubic meters of the total volume of Ukrainian storage facilities of 31 billion cubic meters. Ukraine stores gas from Poland, Norway, Hungary, and other countries, which they receive even from the Caspian region, as well as liquefied natural gas (LNG), which comes to Europe from the United States. "The EU aims to phase out the use of Russian gas and reduce the share of fossil fuels in the energy mix. Ukraine can help achieve these goals," Grinchuk told Euractiv. Full Article Incidents
aci Retailers and malls embrace facial recognition and video analytics for enhanced security and footfall analysis By www.retailtechnologyreview.com Published On :: Sat, 13 Nov 1520 17:17:45 -0001 In the recent 2-3 years, an increasing number of malls and retail chains have adopted real-time video analytics and facial recognition to enhance security, customer experience and footfall analysis.Some of these technologies are showcased this week at the NRF Protect Conference in Long Beach, California. Full Article Data Capture Exhibitions and Events Surveillance and Security
aci Young-Earth Creationist Helium Diffusion "Dates": Fallacies Based on Bad Assumptions and Questionable Data By www.talkorigins.org Published On :: Updated July 25, 2006: Young-Earth creationists consider the helium diffusion studies of D. Russell Humphreys and others to be one of their greatest achievements in arguing for a 6,000 year old Earth. A geologist shows that these studies are extensively flawed and include: serious miscalculations in their data, sampling the wrong rock type, failing to eliminate possible contamination, using equations that are based on invalid assumptions and relying on questionable data. Appendices C and D have been added in response to Dr. Humphreys' most recent statements in his January 2006 "Trueorigins" essay. Full Article
aci Six-Year-Old From Tennessee Meets His Hero: A Thoracic Surgeon From Chicago Who Helps Cancer Patients By www.newswise.com Published On :: Tue, 12 Nov 2024 09:50:57 EST At six years old, Luke Bucciarelli (pronounced BOO-cha-relli) already knows he wants to be a surgeon when he grows up. But not just any surgeon - a thoracic surgeon; someone who operates on organs in the chest, including the lungs, esophagus, trachea and heart. Full Article
aci Power Line Test Bed Energizes Technologies for Increasing Grid Capacity By www.newswise.com Published On :: Tue, 12 Nov 2024 14:30:18 EST As population growth and extreme temperatures strain the United States power grid, utilities and equipment manufacturers are looking for ways to increase the amount of electricity the grid can carry. The Powerline Conductor Accelerated Testing Facility, or PCAT, located at the Department of Energy's Oak Ridge National Laboratory, is one of the only facilities in the country where companies can try out new transmission line technologies for long time periods in extremes of wind, weather, temperature and electrical load conditions. Full Article
aci When There's No One Else to Blame: The Impact of Coworkers' Perceived Competence and Warmth on the Relations between Ostracism, Shame, and Ingratiation By www.newswise.com Published On :: Wed, 13 Nov 2024 06:25:19 EST Full Article
aci FIFA Slaps 10-match Ban on Marco Curto for Making Racist Comments to Hwang Hee-chan By world.kbs.co.kr Published On :: Tue, 08 Oct 2024 18:36:55 +0900 [Sports] : FIFA has slapped a ten-match ban on Italian footballer Marco Curto for making racist comments to Wolverhampton Wanderers forward Hwang Hee-chan during a pre-season friendly against Como 1907 back in July. British sports media outlet, Sky Sports, quoted a spokesperson for the international football ...[more...] Full Article Sports
aci US Experts: Uranium Enrichment Facility Images Released by N. Korea Differs from that of 2010 By world.kbs.co.kr Published On :: Thu, 19 Sep 2024 17:55:20 +0900 [Science] : Two U.S. experts who inspected North Korea’s uranium enrichment facility at the Yongbyon nuclear complex in 2010 have analyzed recent images of a similar facility in the North and pointed out differences. Stanford University professor emeritus Siegfried Hecker and Robert Carlin, a scholar at the ...[more...] Full Article Science
aci NATO, S. Korea and Other Indo-Pacific Partners Condemn N. Korea's Troop Deployment By world.kbs.co.kr Published On :: Sat, 09 Nov 2024 12:55:46 +0900 [International] : The North Atlantic Treaty Organization(NATO), along with its Indo-Pacific partners, including South Korea, strongly denounced North Korea's troop deployment to Russia in support of its military offensive against Ukraine. In a statement on Friday, NATO's top decision-making North Atlantic Council(NAC) ...[more...] Full Article International
aci Most Racist Countries in the World: A Global Look at Inequality By people.howstuffworks.com Published On :: Wed, 06 Nov 2024 10:15:03 -0500 Assessing racial equity globally is complex, involving policies, cultural attitudes and systemic issues that impact minority communities differently across regions. Full Article
aci Crystal structure of the RNA-recognition motif of Drosophila melanogaster tRNA (uracil-5-)-methyltransferase homolog A By journals.iucr.org Published On :: 2024-01-25 Human tRNA (uracil-5-)-methyltransferase 2 homolog A (TRMT2A) is the dedicated enzyme for the methylation of uridine 54 in transfer RNA (tRNA). Human TRMT2A has also been described as a modifier of polyglutamine (polyQ)-derived neuronal toxicity. The corresponding human polyQ pathologies include Huntington's disease and constitute a family of devastating neurodegenerative diseases. A polyQ tract in the corresponding disease-linked protein causes neuronal death and symptoms such as impaired motor function, as well as cognitive impairment. In polyQ disease models, silencing of TRMT2A reduced polyQ-associated cell death and polyQ protein aggregation, suggesting this protein as a valid drug target against this class of disorders. In this paper, the 1.6 Å resolution crystal structure of the RNA-recognition motif (RRM) from Drosophila melanogaster, which is a homolog of human TRMT2A, is described and analysed. Full Article text
aci Room-temperature serial synchrotron crystallography structure of Spinacia oleracea RuBisCO By journals.iucr.org Published On :: 2024-05-29 Ribulose-1,5-bisphosphate carboxylase/oxygenase (RuBisCO) is the enzyme responsible for the first step of carbon dioxide (CO2) fixation in plants, which proceeds via the carboxylation of ribulose 1,5-biphosphate. Because of the enormous importance of this reaction in agriculture and the environment, there is considerable interest in the mechanism of fixation of CO2 by RuBisCO. Here, a serial synchrotron crystallography structure of spinach RuBisCO is reported at 2.3 Å resolution. This structure is consistent with earlier single-crystal X-ray structures of this enzyme and the results are a good starting point for a further push towards time-resolved serial synchrotron crystallography in order to better understand the mechanism of the reaction. Full Article text
aci Preparing research samples for safe arrival at centers and facilities: recipes for successful experiments By journals.iucr.org Published On :: 2024-07-11 Preparation of biomacromolecules for structural biology studies is a complex and time-consuming process. The goal is to produce a highly concentrated, highly pure product that is often shipped to large facilities with tools to prepare the samples for crystallization trials or for measurements at synchrotrons and cryoEM centers. The aim of this article is to provide guidance and to discuss general considerations for shipping biomacromolecular samples. Details are also provided about shipping samples for specific experiment types, including solution- and cryogenic-based techniques. These guidelines are provided with the hope that the time and energy invested in sample preparation is not lost due to shipping logistics. Full Article text
aci Crystallographic fragment screen of the c-di-AMP-synthesizing enzyme CdaA from Bacillus subtilis By journals.iucr.org Published On :: 2024-08-23 Crystallographic fragment screening has become a pivotal technique in structure-based drug design, particularly for bacterial targets with a crucial role in infectious disease mechanisms. The enzyme CdaA, which synthesizes an essential second messenger cyclic di-AMP (c-di-AMP) in many pathogenic bacteria, has emerged as a promising candidate for the development of novel antibiotics. To identify crystals suitable for fragment screening, CdaA enzymes from Streptococcus pneumoniae, Bacillus subtilis and Enterococcus faecium were purified and crystallized. Crystals of B. subtilis CdaA, which diffracted to the highest resolution of 1.1 Å, were used to perform the screening of 96 fragments, yielding data sets with resolutions spanning from 1.08 to 1.87 Å. A total of 24 structural hits across eight different sites were identified. Four fragments bind to regions that are highly conserved among pathogenic bacteria, specifically the active site (three fragments) and the dimerization interface (one fragment). The coordinates of the three active-site fragments were used to perform an in silico drug-repurposing screen using the OpenEye suite and the DrugBank database. This screen identified tenofovir, an approved drug, that is predicted to interact with the ATP-binding region of CdaA. Its inhibitory potential against pathogenic E. faecium CdaA has been confirmed by ITC measurements. These findings not only demonstrate the feasibility of this approach for identifying lead compounds for the design of novel antibacterial agents, but also pave the way for further fragment-based lead-optimization efforts targeting CdaA. Full Article text
aci Crystal structure of 1,10-phenanthrolinium violurate violuric acid pentahydrate By journals.iucr.org Published On :: The crystal structure of the co-crystal salt solvate 1,10-phenanthrolinium violurate violuric acid pentahydrate features a tri-periodic hydrogen-bonded network with the violurate and violuric acid residues each assembled into tapes and the phenanthrolinium cations residing in channels. Full Article text
aci Angle-resolved X-ray emission spectroscopy facility realized by an innovative spectrometer rotation mechanism at SPring-8 BL07LSU By journals.iucr.org Published On :: 2024-02-01 The X-ray emission spectrometer at SPring-8 BL07LSU has recently been upgraded with advanced modifications that enable the rotation of the spectrometer with respect to the scattering angle. This major upgrade allows the scattering angle to be flexibly changed within the range of 45–135°, which considerably simplifies the measurement of angle-resolved X-ray emission spectroscopy. To accomplish the rotation system, a sophisticated sample chamber and a highly precise spectrometer rotation mechanism have been developed. The sample chamber has a specially designed combination of three rotary stages that can smoothly move the connection flange along the wide scattering angle without breaking the vacuum. In addition, the spectrometer is rotated by sliding on a flat metal surface, ensuring exceptionally high accuracy in rotation and eliminating the need for any further adjustments during rotation. A control system that integrates the sample chamber and rotation mechanism to automate the measurement of angle-resolved X-ray emission spectroscopy has also been developed. This automation substantially streamlines the process of measuring angle-resolved spectra, making it far easier than ever before. Furthermore, the upgraded X-ray emission spectrometer can now also be utilized in diffraction experiments, providing even greater versatility to our research capabilities. Full Article text
aci X-ray beam diagnostics at the MID instrument of the European X-ray Free-Electron Laser Facility By journals.iucr.org Published On :: 2024-04-08 The Materials Imaging and Dynamics (MID) instrument at the European X-ray Free-Electron Laser Facility (EuXFEL) is equipped with a multipurpose diagnostic end-station (DES) at the end of the instrument. The imager unit in DES is a key tool for aligning the beam to a standard trajectory and for adjusting optical elements such as focusing lenses or the split-and-delay line. Furthermore, the DES features a bent-diamond-crystal spectrometer to disperse the spectrum of the direct beam to a line detector. This enables pulse-resolved characterization of the EuXFEL spectrum to provide X-ray energy calibration, and the spectrometer is particularly useful in commissioning special modes of the accelerator. Together with diamond-based intensity monitors, the imager and spectrometer form the DES unit which also contains a heavy-duty beamstop at the end of the MID instrument. Here, we describe the setup in detail and provide exemplary beam diagnostic results. Full Article text
aci Evaluation of the X-ray/EUV Nanolithography Facility at AS through wavefront propagation simulations By journals.iucr.org Published On :: 2024-04-17 Synchrotron light sources can provide the required spatial coherence, stability and control to support the development of advanced lithography at the extreme ultraviolet and soft X-ray wavelengths that are relevant to current and future fabricating technologies. Here an evaluation of the optical performance of the soft X-ray (SXR) beamline of the Australian Synchrotron (AS) and its suitability for developing interference lithography using radiation in the 91.8 eV (13.5 nm) to 300 eV (4.13 nm) range are presented. A comprehensive physical optics model of the APPLE-II undulator source and SXR beamline was constructed to simulate the properties of the illumination at the proposed location of a photomask, as a function of photon energy, collimation and monochromator parameters. The model is validated using a combination of experimental measurements of the photon intensity distribution of the undulator harmonics. It is shown that the undulator harmonics intensity ratio can be accurately measured using an imaging detector and controlled using beamline optics. Finally, the photomask geometric constraints and achievable performance for the limiting case of fully spatially coherent illumination are evaluated. Full Article text
aci GIWAXS experimental methods at the NFPS-BL17B beamline at Shanghai Synchrotron Radiation Facility By journals.iucr.org Published On :: 2024-06-25 The BL17B beamline at the Shanghai Synchrotron Radiation Facility was first designed as a versatile high-throughput protein crystallography beamline and one of five beamlines affiliated to the National Facility for Protein Science in Shanghai. It was officially opened to users in July 2015. As a bending magnet beamline, BL17B has the advantages of high photon flux, brightness, energy resolution and continuous adjustable energy between 5 and 23 keV. The experimental station excels in crystal screening and structure determination, providing cost-effective routine experimental services to numerous users. Given the interdisciplinary and green energy research demands, BL17B beamline has undergone optimization, expanded its range of experimental methods and enhanced sample environments for a more user-friendly testing mode. These methods include single-crystal X-ray diffraction, powder crystal X-ray diffraction, wide-angle X-ray scattering, grazing-incidence wide-angle X-ray scattering (GIWAXS), and fully scattered atom pair distribution function analysis, covering structure detection from crystalline to amorphous states. This paper primarily presents the performance of the BL17B beamline and the application of the GIWAXS methodology at the beamline in the field of perovskite materials. Full Article text
aci Development and commissioning of a broadband online X-ray spectrometer for the SXFEL Facility By journals.iucr.org Published On :: 2024-07-29 A broadband online X-ray spectrometer has been designed and commissioned at the SUD beamline of the Shanghai Soft X-ray Free-Electron Laser Facility, which can deliver both SASE and seeded FEL pulses to user experiments, spanning the photon energy range of 50–620 eV. The resolving powers of the spectrometer calibrated via online measurement at 92 eV and 249 eV are ∼20000 and ∼15000, respectively, and the absolute photon energy is characterized by an electron time-of-flight spectrometer. The high energy resolution provided by the spectrometer can differentiate the fine structure in the FEL spectrum, to determine its pulse length. Full Article text
aci Accelerating imaging research at large-scale scientific facilities through scientific computing By journals.iucr.org Published On :: 2024-08-27 To date, computed tomography experiments, carried-out at synchrotron radiation facilities worldwide, pose a tremendous challenge in terms of the breadth and complexity of the experimental datasets produced. Furthermore, near real-time three-dimensional reconstruction capabilities are becoming a crucial requirement in order to perform high-quality and result-informed synchrotron imaging experiments, where a large amount of data is collected and processed within a short time window. To address these challenges, we have developed and deployed a synchrotron computed tomography framework designed to automatically process online the experimental data from the synchrotron imaging beamlines, while leveraging the high-performance computing cluster capabilities to accelerate the real-time feedback to the users on their experimental results. We have, further, integrated it within a modern unified national authentication and data management framework, which we have developed and deployed, spanning the entire data lifecycle of a large-scale scientific facility. In this study, the overall architecture, functional modules and workflow design of our synchrotron computed tomography framework are presented in detail. Moreover, the successful integration of the imaging beamlines at the Shanghai Synchrotron Radiation Facility into our scientific computing framework is also detailed, which, ultimately, resulted in accelerating and fully automating their entire data processing pipelines. In fact, when compared with the original three-dimensional tomography reconstruction approaches, the implementation of our synchrotron computed tomography framework led to an acceleration in the experimental data processing capabilities, while maintaining a high level of integration with all the beamline processing software and systems. Full Article text
aci rac-Hydroxyisovaleric acid By journals.iucr.org Published On :: 2024-01-05 The title compound (systematic name: rac-2-hydroxy-3-methylbutanoic acid), C5H10O3, is the constitutional isomer of α-hydroxybutanoic acid. In the crystal, hydrogen bonds involving the alcoholic hydroxyl group give rise to centrosymmetric dimers that are extended to sheets perpendicular to the crystallographic c axis. Full Article text
aci 2-Aminobenzoxazole–oxalic acid (2/1) By journals.iucr.org Published On :: 2024-01-26 In the title compound, 2C7H7N2O+·C2O42−, proton transfer from oxalic acid to the N atom of the heterocycle has occurred to form a 2:1 molecular salt. In the extended structure, N—H⋯O hydrogen bonds link the components into [100] chains, which feature R22(8) and R44(14) loops. Full Article text
aci Synthesis and structure of trans-bis(4-amino-3-nitrobenzoato-κO)bis(4-amino-3-nitrobenzoic acid-κO)diaquamanganese(II) dihydrate By journals.iucr.org Published On :: 2024-01-19 The manganese title complex, [Mn(C7H5N2O4)2(C7H6N2O4)2(H2O)2]·2H2O, is one of the first 4-amino 3-nitrobenzoic acid (4 A3NBA) monoligand metal complexes to be synthesized. It crystallizes in the centrosymmetric monoclinic space group P21/n with the complex molecules located on inversion centers. Four 4 A3NBA ligand molecules are monodentately coordinated by the Mn2+ ion through the carboxylic oxygen atoms while the other two positions of the inner coordination sphere are occupied by water molecules, giving rise to a distorted octahedron, and two water molecules are in the outer coordination sphere. There are two intramolecular hydrogen bonds in the complex molecule. The first is of the common N—H⋯O=N type, while the second is a rarely occurring very strong hydrogen bond in which a common proton is shared by two uncoordinated oxygen atoms of neighboring carboxylate groups. In the crystal, an intricate system of intermolecular hydrogen bonds links the complex molecules into a three-dimensional-network. Full Article text
aci 4-Fluoro-2-(phenylamino)benzoic acid By journals.iucr.org Published On :: 2024-03-06 The title compound, C13H10FNO2, was obtained by the reaction of 2-bromo-4-fluorobenzoic acid with aniline. There are two independent molecules, A and B, in the asymmetric unit, with slight conformational differences: the dihedral angles between the aromatic rings are 55.63 (5) and 52.65 (5)°. Both molecules feature an intramolecular N—H⋯O hydrogen bond. In the crystal, the molecules are linked by pairwise O—H⋯O hydrogen bonds to form A–B acid–acid dimers and weak C—H⋯F interactions further connect the dimers. Full Article text
aci 5-Bromo-2-(phenylamino)benzoic acid By journals.iucr.org Published On :: 2024-03-06 The title compound, C13H10BrNO2, was obtained by the reaction of 2,5-dibromobenzoic acid and aniline. The molecule is twisted with a dihedral angle between the aromatic rings of 45.74 (11)° and an intramolecular N—H⋯O hydrogen bond is seen. In the crystal, pairwise O—H⋯O hydrogen bonds generate carboxylic acid inversion dimers. Full Article text
aci 4-[(2-Phenylethyl)amino]benzoic acid By journals.iucr.org Published On :: 2024-08-06 The title compound, C15H15NO2, crystallizes with two molecules in the asymmetric unit. In the crystal, the two molecules associate to form an acid–acid dimer by pairwise O—H⋯O hydrogen bonds. Full Article text
aci Redetermined structure of 4-(benzyloxy)benzoic acid By journals.iucr.org Published On :: 2024-08-06 In the title compound, C14H14O3, the dihedral angle between the aromatic rings is 39.76 (9)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers linked by pairwise O—H⋯O hydrogen bonds. The precision of the geometric parameters in the present single-crystal study is about an order of magnitude better than the previous powder diffraction study [Chattopadhyay et al. (2013). CrystEngComm, 15, 1077–1085]. Full Article text
aci Norfloxacinium nitrate By journals.iucr.org Published On :: 2024-08-30 In the title salt [systematic name: 4-(3-carboxy-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium nitrate], C16H19FN3O3+·NO3−, proton transfer from nitric acid to the N atom of the piperazine ring of norfloxacin has occurred to form a molecular salt. In the extended structure, N—H⋯O hydrogen bonds link alternating cations and anions into [100] chains, which are reinforced by aromatic π–π stacking interactions between the quinoline moieties of the norfloxacinium cations. Full Article text
aci (1R,2S,4aR,6S,8R,8aS)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid By journals.iucr.org Published On :: 2024-09-17 The molecular structure of C18H28O4, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral P43212 space group with one molecule in the asymmetric unit. Full Article text
aci Benzilic acid: a monoclinic polymorph By journals.iucr.org Published On :: 2024-10-31 The title compound, C14H12O3, is an α-hydroxycarboxylic acid whose orthorhombic polymorph has been reported earlier [Qiu et al. (2007). Inorg. Chim. Acta, 360, 1819–1824]. The asymmetric unit contains two complete molecules. Classical hydrogen bonds, as well as C—H⋯O contacts, connect the molecules to infinite chains along the crystallographic c-axis direction. Full Article text
aci α-d-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis By journals.iucr.org Published On :: 2024-01-22 α-d-2'-Deoxyribonucleosides are products of the γ-irradiation of DNA under oxygen-free conditions and are constituents of anomeric DNA. They are not found as natural building blocks of canonical DNA. Reports on their conformational properties are limited. Herein, the single-crystal X-ray structure of α-d-2'-deoxyadenosine (α-dA), C10H13N5O3, and its conformational parameters were determined. In the crystalline state, α-dA forms two conformers in the asymmetric unit which are connected by hydrogen bonds. The sugar moiety of each conformer is arranged in a `clamp'-like fashion with respect to the other conformer, forming hydrogen bonds to its nucleobase and sugar residue. For both conformers, a syn conformation of the nucleobase with respect to the sugar moiety was found. This is contrary to the anti conformation usually preferred by α-nucleosides. The sugar conformation of both conformers is C2'-endo, and the 5'-hydroxyl groups are in a +sc orientation, probably due to the hydrogen bonds formed by the conformers. The formation of the supramolecular assembly of α-dA is controlled by hydrogen bonding and stacking interactions, which was verified by a Hirshfeld and curvedness surface analysis. Chains of hydrogen-bonded nucleobases extend parallel to the b direction and are linked to equivalent chains by hydrogen bonds involving the sugar moieties to form a sheet. A comparison of the solid-state structures of the anomeric 2'-deoxyadenosines revealed significant differences of their conformational parameters. Full Article text
aci Relationship between synthesis method–crystal structure–melting properties in cocrystals: the case of caffeine–citric acid By journals.iucr.org Published On :: 2024-05-07 The influence of the crystal synthesis method on the crystallographic structure of caffeine–citric acid cocrystals was analyzed thanks to the synthesis of a new polymorphic form of the cocrystal. In order to compare the new form to the already known forms, the crystal structure of the new cocrystal (C8H10N4O2·C6H8O7) was solved by powder X-ray diffraction thanks to synchrotron experiments. The structure determination was performed using `GALLOP', a recently developed hybrid approach based on a local optimization with a particle swarm optimizer, particularly powerful when applied to the structure resolution of materials of pharmaceutical interest, compared to classical Monte-Carlo simulated annealing. The final structure was obtained through Rietveld refinement, and first-principles density functional theory (DFT) calculations were used to locate the H atoms. The symmetry is triclinic with the space group Poverline{1} and contains one molecule of caffeine and one molecule of citric acid per asymmetric unit. The crystallographic structure of this cocrystal involves different hydrogen-bond associations compared to the already known structures. The analysis of these hydrogen bonds indicates that the cocrystal obtained here is less stable than the cocrystals already identified in the literature. This analysis is confirmed by the determination of the melting point of this cocrystal, which is lower than that of the previously known cocrystals. Full Article text
aci The crystal structure of the ammonium salt of 2-aminomalonic acid By journals.iucr.org Published On :: 2024-06-19 The salt ammonium 2-aminomalonate (systematic name: ammonium 2-azaniumylpropanedioate), NH4+·C3H4NO4−, was synthesized in diethyl ether from the starting materials malonic acid, ammonia and bromine. The salt was recrystallized from water as colourless blocks. In the solid state, intramolecular medium–strong N—H⋯O, weak C—H⋯O and weak C—H⋯N hydrogen bonds build a three-dimensional network. Full Article text
aci Occupational modulation in the (3+1)-dimensional incommensurate structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate By journals.iucr.org Published On :: 2024-08-08 The incommensurately modulated structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate (C11H15NO4·2H2O or I·2H2O) is described in the (3+1)-dimensional superspace group P212121(0β0)000 (β = 0.357). The loss of the three-dimensional periodicity is ascribed to the occupational modulation of one positionally disordered solvent water molecule, where the two positions are related by a small translation [ca 0.666 (9) Å] and ∼168 (5)° rotation about one of its O—H bonds, with an average 0.624 (3):0.376 (3) occupancy ratio. The occupational modulation of this molecule arises due to the competition between the different hydrogen-bonding motifs associated with each position. The structure can be very well refined in the average approximation (all satellite reflections disregarded) in the space group P212121, with the water molecule refined as disordered over two positions in a 0.625 (16):0.375 (16) ratio. The refinement in the commensurate threefold supercell approximation in the space group P1121 is also of high quality, with the six corresponding water molecules exhibiting three different occupancy ratios averaging 0.635:0.365. Full Article text
aci A service-based approach to cryoEM facility processing pipelines at eBIC By journals.iucr.org Published On :: 2024-02-20 Electron cryo-microscopy image-processing workflows are typically composed of elements that may, broadly speaking, be categorized as high-throughput workloads which transition to high-performance workloads as preprocessed data are aggregated. The high-throughput elements are of particular importance in the context of live processing, where an optimal response is highly coupled to the temporal profile of the data collection. In other words, each movie should be processed as quickly as possible at the earliest opportunity. The high level of disconnected parallelization in the high-throughput problem directly allows a completely scalable solution across a distributed computer system, with the only technical obstacle being an efficient and reliable implementation. The cloud computing frameworks primarily developed for the deployment of high-availability web applications provide an environment with a number of appealing features for such high-throughput processing tasks. Here, an implementation of an early-stage processing pipeline for electron cryotomography experiments using a service-based architecture deployed on a Kubernetes cluster is discussed in order to demonstrate the benefits of this approach and how it may be extended to scenarios of considerably increased complexity. Full Article text