pan Opera company soon to exit Mill City Museum stage By minnesota.publicradio.orghttps Published On :: Thu, 06 Jun 2019 15:55:58 -0500 The Minnesota Historical Society, which operates the museum, wants to move toward programs more in keeping with its mission. Full Article
pan Denzel Washington details a retirement path that includes a role in 'Black Panther 3' By www.mprnews.org Published On :: Wed, 13 Nov 2024 07:31:05 +0000 Denzel Washington is retiring after his next few projects, he said in a recent interview. Full Article
pan Policast: The pandemic hits the state budget By www.mprnews.org Published On :: Wed, 06 May 2020 14:50:28 +0000 The pandemic hits the state budget; hospitals prepare to reopen for non-emergency procedures Full Article
pan Policast: Partisan differences in fighting the pandemic By www.mprnews.org Published On :: Tue, 12 May 2020 15:04:48 +0000 Partisan differences over the best way to fight the pandemic; state workers may lose a pay raise Full Article
pan Pandemic Complicates N.H. Cities' Plans For Dealing With Climate Change-Driven Heat Waves By www.nhpr.org Published On :: Thu, 16 Jul 2020 10:00:00 +0000 New Hampshire is seeing more heat waves due to climate change. And staying cool is even harder this year because of COVID-19. Our new climate change reporting project, By Degrees , has this look at how New Hampshire's cities are coping. Full Article
pan Zika Virus Infection: The new pandemic By english.pravda.ru Published On :: Thu, 14 Jan 2016 01:27:00 +0300 It is called Zika Virus Infection. It was discovered in Uganda and has since spread across Asia, across the Pacific Ocean, affecting 75 per cent of the population of an island in Micronesia and now it is ravaging Latin America. The first case in the United States of America was discovered recently. Possible links with microcephaly in Brazil and increased incidence of the serious Guillain-Barré syndrome are being monitored by scientists. The first case of Zika Virus Infection was confirmed on December 31, 2015 in the Commonwealth of Puerto Rico, unincorporated territory of the United States of America. The patient did not have a history of travel outside his native island three months before the onset of illness, leading scientists to conclude that the virus has spread to Puerto Rico and was contracted there. Worrying manifestations of the disease and other developments are being observed in Brazil, where there have been 3.174 cases of microcephaly, and 38 deaths, across 684 municipalities and 21 federal units. The link between pregnant mothers being infected with Zika Virus and their babies developing microcephaly is being investigated - the WHO is sharing information with member states of PAHO and is advising them to be on the alert for similar cases. Full Article Health
pan Childhood obesity: A Global pandemic By english.pravda.ru Published On :: Tue, 26 Jan 2016 19:51:00 +0300 AP Photo The number of overweight children under five years of age is set to almost double from 42 million to 70 million worldwide, which is a ticking global pandemic. The United Nations Organization blames the marketing of unhealthy food and beverages and asks governments to reverse the trend. 1990 - 31 million overweight under-5s. 2014 - 41 million overweight under-5s. 2024 - a projected 70 million overweight under-5s. And the focus of the UNO's concern is that many of these cases of childhood obesity are occurring in developing countries. The culprit? "The marketing of unhealthy food and non-alcoholic beverages is a major factor in the alarming increase", reads the report by the Commission on Ending Childhood Obesity (ECHO), presented this week to the World Health Organization. Direct negative effect on health and education Childhood obesity can have a direct negative effect on educational development, quite apart from posing economic hardship and physical and mental health consequences. The phenomenon cuts across all socio-economic groups and is not restricted to Western Europe and North America. Around three-quarters of overweight children of this age group reside in Asia and Africa: around half in the former and a quarter in the latter. Full Article Health
pan Soviet defector pilot who highjacked MiG-25 to Japan dies in USA By english.pravda.ru Published On :: Tue, 21 Nov 2023 15:08:00 +0300 Pilot Viktor Belenko, who hijacked a Soviet MiG-25 interceptor fighter to Japan and sought political asylum in the United States, died in the US. He was 76. The pilot, who literally brought USSR's advanced technology to Western specialists, died on September 24. A routine notice of his death appeared in the obituaries section of The Washington Post two weeks later. The New York Times published an article about Viktor Belenko's life in November. Belenko's sons Tom and Paul were staying with their father at the time of his death. The pilot got married in the USA, but later divorced. He is survived by two children and four grandchildren. They decided not to hold a memorial service. Full Article Society
pan The devil is in the detail: How the US stole USSR's victory over Japan By english.pravda.ru Published On :: Fri, 03 Sep 2021 21:02:00 +0300 The Russians love to win. Unfortunately, other countries often take advantage of our victories, whereas we easily forget about our military prowess. Today, during the Eastern Economic Forum in Vladivostok, few people in Russia may remember that it was the Soviet army that put an end to the worst war in the history of mankind - World War II, or the Great Patriotic War, as it is known in Russia. It was on September 3rd, when it happened. September 3rd is the official date of the end of World War II in the Soviet Union. It used to be celebrated as a non-working day and had been officially called the National Day of Victory over Imperialist Japan until 1947. One can still find posters at history museums in the Far East of Russia that say: Victory Day over Japan - September 3rd. The day of September 3rd was officially approved as the red date of the calendar by the decree from the Presidium of the Supreme Soviet of the USSR of September 2, 1945. USSR's first and, unfortunately, the only parade of victory over Japan took place on September 16, on the territory of Harbin, where the Chinese still take care of Soviet burials. Full Article History traditions
pan Three Texas companies earn safety awards By www.tdi.texas.gov Published On :: Fri, 9 Jun 2023 11:00:00 CDT The Division of Workers’ Compensation (DWC) announced today that three Texas companies have been recognized with a Lone Star Safety Award for their exemplary workplace health and safety programs and low rates of work-related injuries and illnesses. Full Article
pan Bill Clinton tried to bribe Boris Yeltsin for NATO to expand eastwards By english.pravda.ru Published On :: Wed, 22 Feb 2023 16:55:00 +0300 Former US President Bill Clinton offered Russian President Boris Yeltsin large investments in Russia in the 1990s in exchange for NATO's eastward expansion and Moscow's approval of that expansion. A number of declassified documents testifying to USA's plans to buy off Russia became available on the website of the US Presidential Library. According to the documents, Yeltsin responded to Clinton's suggestion by saying that such a measure was like a bribe in exchange for Russia's consent to NATO's expansion to the detriment of her own interests. Full Article History traditions
pan More surprises: Japan and Senegal, Russia through By english.pravda.ru Published On :: Wed, 20 Jun 2018 00:16:00 +0300 More surprises: Japan and Senegal Japan beat Colombia 2-1, the same result as the Senegal versus Poland game Full Article Sport
pan Russia to use Buk and Pantsir air defense systems to shoot down Israeli aircraft By english.pravda.ru Published On :: Thu, 29 Jul 2021 15:55:00 +0300 Russia will use Buk and Pantsir air defense systems against Israeli Air Force aircraft. Analysts say that Russian officials have repeatedly declared that Israeli aviation poses a threat to the Russian military in Syria. According to British publication Rai Al Youm, Russia may use its complexes to cover the Syrian sky from Israeli air raids. Experts of the publication note that Israel, while striking Iranian groups in Syria, endangers the Russian military. Full Article Opinion
pan Cyprus: From a hot frying pan into another By english.pravda.ru Published On :: Wed, 02 Aug 2023 15:15:00 +0300 My Thought of the Day A Pentagon enforcement agent twice had arrived in Cyprus to make sure our government complies with all the American instructions on sanctions against Russia in support of Ukraine and also to insist on the prosecution of Greek Cypriots and Companies who continue to disobey their instructions! The Cyprus government promised to prosecute all of those found guilty. That’s a pre-condition for purchasing arms from America! The EU on the other hand behaves in a much worse manner; not only Cyprus it’s ordered to impose EU sanctions against Russians at the detriment of its own economy, but it also demands social, judicial and economic obedience on how to run the country. If that’s not bad enough, Cyprus it’s also punished with massive fines for rule breaking! Meanwhile, Turkey is busy with the Islamization of the occupied northern part of our island! Last week it turned its attention to desecrate the most sacred Christian monastery of Apostolos Andreas and has proceeded to turn part of it into a Muslim prayer mosque. This is a blatant insult to all Orthodox Greeks and an inexcusable desecration to the Hellenic Orthodox faith. The Cyprus government has decided to make an “official complaint” to the UN, knowing it would amount to nothing! And, here we are! From one frying pan straight into another! Is Cyprus a free nation or a subservient state incapable of producing a strong decisive government to run the country and develop its own policies free from foreign meddling but instead, bows subservience to the EU—and now the United States doctrine— by showing absolute submissiveness? Is there hope for a country governed by such a mentality? Andreas C ChrysafisAuthor/Artist/WriterAugust 1 2023 Full Article Opinion
pan Extend the Lifespan of Your Gadgets - A Comprehensive Maintenance Checklist By www.retailtechnologyreview.com Published On :: By George Freeman, freelance writer.In our fast-paced world, electronic devices have become integral to our daily lives. From smartphones and tablets to laptops and smartwatches, these gadgets keep us connected, entertained, and productive. However, the wear and tear of regular use can take a toll on our beloved devices. Full Article Critical Issues Mobile Computers
pan Infinigate and CYREBRO expand partnership across Europe By www.retailtechnologyreview.com Published On :: Infinigate Group, the technology platform and trusted advisor in cybersecurity, cloud and network infrastructure, has expanded its partnership with CYREBRO, an AI-native Managed Detection and Response (MDR) solution, bringing state-level SOC services to MSPs and MSSPs across Europe, through the Infinigate Cloud marketplace. Full Article Surveillance and Security Cyber Security
pan Costa Coffee selects TrueCommerce for global EDI expansion By www.retailtechnologyreview.com Published On :: TrueCommerce, provider of supply chain and trading partner connectivity, integration and omnichannel solutions, has been selected by Costa Coffee, The European coffee chain, to spearhead their global EDI expansion. Full Article Retail Supply Chain Internet Retailing
pan Foreign companies leave Russian market one after another By english.pravda.ru Published On :: Wed, 02 Mar 2022 18:48:00 +0300 Many foreign companies, including oil and gas enterprises, are leaving the Russian market due to high risks associated with the sanctions war between Russia and the West. In addition, it will be too difficult for them to withdraw their income from Russia abroad, economist Marcel Salikhov believes. At the same time, oilfield service companies that used to work in Russia back during the days of the USSR, will stay in the country, he added, lenta.ru reports. It is up to company administrations to decide whether they want to leave the Russian market or not. The sanctions that were imposed on Russia following the military operation in Ukraine do not limit their participation in the Russian economy. Russia's response to Western sanctions may in one way or another affect the position of foreign companies in the country, especially with regard to strategic sectors of the economy. In addition, Putin banned foreign companies from withdrawing their funds abroad to parent companies. All this combined has tarnished the assets. Full Article Business
pan Yukos skeletons. What links Aleksey Golubovich with former owners of the oil company. Part I By english.pravda.ru Published On :: Wed, 30 Mar 2022 17:16:00 +0300 Russia's refusal to pay $50 billion to former Yukos shareholders will lead to new investigations.On March 31, the Moscow City Court will consider an appeal, which was filed against the ruling to pay $35 million to former Yukos shareholder Alexey Golubovich by his ex-wife Olga Mirimskaya. Allegedly, she received the money for the sale of Yukos shares 15 years ago, and her ex-husband asked for his share as part of the divorce proceedings that have been ongoing for the last ten years. These are unusual demands as Mirimskaya has never owned shares in the oil company. In addition, Golubovich was not only its shareholder, but also served as the director for strategic planning and corporate finance at OAO NK Yukos and was aware of all information related to the financial dealings of the oil giant. A journalistic investigation conducted by Pravda.Ru showed that Alexey Golubovich likely still works in close collaboration with other ex-owners of Yukos. Alexey Golubovich, a former shareholder of Yukos oil company, and Olga Mirimskaya, the chairwoman of the Board of Directors of BKF Bank, divorced in 2012, but the litigation over the division of their marital property continues to this day. Olga Mirimskaya is the founder of the Russian Product Company. She is also President of BKF Bank. Mirimskaya is charged with giving a bribe — two vehicles worth a total of 3.25 million rubles — to Yury Nosov, an investigator at the Moscow Region Department of the Investigative Committee in 2017. He handled the case, in which she appeared as a victim in connection with the kidnapping of her daughter. Nosov and Mirimskaya were arrested in the bribery case. They plead not guilty, claiming that the case has been initiated under false pretences with malicious intent. "According to the defendant, the case was initiated by Alexey Golubovich, as well as by her former common-law partner Nikolai Smirnov, a co-owner of the Golden Crown payment system, as an act of revenge for the return of her daughter, in order to seize her property," Mirimskaya's lawyer Alexander Chernov said. Full Article Business
pan Foreign companies suffer a total of $70 billion in losses after they leave Russia By english.pravda.ru Published On :: Thu, 25 Aug 2022 19:04:00 +0300 The losses that American, European and Japanese companies have suffered after they left the Russian market are evaluated at tens of billions of dollars, RIA Novosti reports. Since the beginning of the special operation in Ukraine to the present, foreign companies have lost a total of $70 billion. Companies of the fuel and energy complex have suffered the biggest losses. Many companies in this sector have deconsolidated and devalued Russian assets by ceasing to report the results of their activities in the country, they have not completely stopped working in Russia. For example, the UK-based BP, having made a number of statements about its decision to withdraw from Russian projects, was forced to retain shares in local assets. According to Putin's decree from August 5, shareholders from unfriendly countries will no longer be able to make transactions with shares in companies of strategic significane, fuel and energy companies and banks without the consent of the state. In its report for the first quarter of 2022, BP depreciated Russian assets in the amount of $25.5 billion, but it did not take practical steps to exit the projects. Full Article Business
pan Threats to supply chains a top concern for 72% of FTSE 100 companies By www.retailtechnologyreview.com Published On :: 72% of FTSE 100 companies list threats to their supply chains amongst their principal risks, shows new research by supply chain management consultancy INVERTO, part of Boston Consulting Group. Full Article Retail Supply Chain Critical Issues
pan RFID company prepares to scale IoT offering via global partnerships By www.retailtechnologyreview.com Published On :: Omni-ID, the developer of passive industrial radio frequency identification (RFID) tags, used by major global organisations for monitoring the location and identity of assets, has appointed Amir Mobayen as Chief Revenue Officer. Full Article RFID Data Capture
pan imageHOLDERS addresses post-pandemic concerns with touchless self-service solutions for ViewPoint Feedback By www.retailtechnologyreview.com Published On :: imageHOLDERS’ bespoke kiosk technology has helped ViewPoint Feedback develop a new range of touchless self-service solutions - ensuring customers, employees, patients and students continue to leave vital real-time responses. Full Article Kiosk Technology
pan Over the next 10 years, the market for 3D printing powder will expand tremendously. By www.retailtechnologyreview.com Published On :: According to a report from Adroit Market Research, 3D printing powder market is projected to grow at a CAGR of 26.6% between 2021 and 2031. Full Article Critical Issues Print and Label
pan British retail B2B companies take 42 days to collect and enrich data needed for new product launches, hampering UK productivity, according to Akeneo’s research By www.retailtechnologyreview.com Published On :: British Business-to-Business (B2B) companies take on average 32 days to collect, collate and enrich all the necessary data for a new product launch, significantly impacting UK productivity and go-to-market times, according to research conducted by Akeneo, the Product Experience (PX) Company and leading provider of Product Information Management (PIM) solutions. Full Article Retail Supply Chain Data Capture Critical Issues
pan 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
pan Do You Know What the Biggest Risk Factors for Pancreatic Cancer Are? By www.newswise.com Published On :: Tue, 12 Nov 2024 14:50:23 EST Full Article
pan The Role Utility Companies Could Play in Stopping Wildfires By www.newswise.com Published On :: Tue, 12 Nov 2024 09:55:01 EST Coordinated power shutoffs could help control the wildfires spreading across New York and New Jersey, according to a Virginia Tech expert. These shutoffs could mitigate the risk posed by unseasonably dry conditions and challenging terrain, both of which have made containment efforts especially difficult, said Professor Ali Mehrizi-Sani, a Virginia Tech electrical engineering researcher. Full Article
pan Do You Know What the Biggest Risk Factors for Pancreatic Cancer Are? By www.newswise.com Published On :: Tue, 12 Nov 2024 14:50:23 EST Full Article
pan This Year's Top 100 Companies See Highest Number of Female Executives By world.kbs.co.kr Published On :: Mon, 11 Nov 2024 18:05:09 +0900 [Domestic] : The number of female executives in the country's top 100 companies has reached a record high. According to global headhunting firm Unico Search on Monday, the number of female executives in South Korea's top 100 companies reached 463 this year, up five-point-five percent, or 24 from last ...[more...] Full Article Domestic
pan S. Korea, US, Japan Launch Massive Freedom Edge Multidomain Exercise By world.kbs.co.kr Published On :: Wed, 13 Nov 2024 15:47:29 +0900 [Politics] : Anchor: South Korea, the United States and Japan are conducting their second trilateral multidomain exercise in international waters south of South Korea’s Jeju Island. The U.S. Navy’s USS George Washington aircraft carrier, South Korea’s ROKS Seoae Ryu Seong-ryong destroyer and Japan’s JS Haguro ...[more...] Full Article Politics
pan 10 Largest Companies in the World, Ranked by Market Value By money.howstuffworks.com Published On :: Thu, 15 Aug 2024 10:10:02 -0400 The world’s biggest companies don't just shape the global economy in an abstract sense; they provide the products and services that make modern life more convenient and connected than ever before. They set trends, drive innovation and set the course for smaller companies in every sector from technology to healthcare to finance. Full Article
pan Operator of Japan’s Crippled Fukushima Nuclear Plant Retrieves Sample of Fuel Debris By world.kbs.co.kr Published On :: Thu, 07 Nov 2024 15:32:27 +0900 [International] : The operator of Japan’s Fukushima Daiichi nuclear power plant said it retrieved a small amount of melted fuel from one of the reactors for the first time since a major earthquake and tsunami crippled the nuclear facility in 2011. According to Japanese media outlets on Thursday, the Tokyo Electric Power ...[more...] Full Article International
pan Kyodo: S. Korea, US, Japan Coordinating Trilateral Summit during APEC By world.kbs.co.kr Published On :: Tue, 12 Nov 2024 10:32:36 +0900 [International] : South Korea, the United States and Japan are reportedly coordinating plans for a trilateral summit on the sidelines of the Asia-Pacific Economic Cooperation(APEC) summit, set for this week in Peru. Quoting a Japanese government official, Japan’s Kyodo News said Monday that coordination is underway to hold ...[more...] Full Article International
pan S. Korea, US, Japan to Hold Second Trilateral Freedom Edge Exercise This Week By world.kbs.co.kr Published On :: Wed, 13 Nov 2024 10:01:47 +0900 [International] : South Korea, the United States and Japan are set to hold their trilateral multidomain Freedom Edge exercise this week. According to South Korea’s Joint Chiefs of Staff(JCS), this year’s second Freedom Edge exercise runs Wednesday to Friday in international waters south of Jeju Island. The three ...[more...] Full Article International
pan KBS Hit Drama 'Winter Sonata' to be Released as Film in Japan Next Year By world.kbs.co.kr Published On :: Mon, 07 Oct 2024 15:10:36 +0900 [Culture] : KBS hit drama "Winter Sonata" which led the Korean Wave in the 2000s will be released as a theatrical film in Japan next year. Pan Entertainment, which produced the show, announced Monday that it had decided to release a film version after receiving continuous requests from Japanese distributors and ...[more...] Full Article Culture
pan 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
pan P1Harmony Unveils Cover for First Album in Japan By world.kbs.co.kr Published On :: 2024-05-03 P1Harmony is set to release a best-hits album in Japan.According to the six-member boy group's agency FNC Entertainment on Friday, 'Love & P1ece : The Best of P1Harmony' will be released on August 21. It...[more...] Full Article
pan Omega X to Release New Japanese EP By world.kbs.co.kr Published On :: 2024-10-08 +09:00 Omega X will release its 2nd Japanese EP next month. The new album is called “To.” and it will be released on Nov. 13. The group’s last Japanese album was its debut EP,...[more...] Full Article Economy&It
pan Sino-US Decoupling Forecast to Intensify, Preference for US Interests to Expand under Trump Gov't By world.kbs.co.kr Published On :: Wed, 13 Nov 2024 17:16:57 +0900 [Economy] : Sino-U.S. decoupling is forecast to intensify and preference for U.S. interests to expand under the incoming Donald Trump administration. This outlook was put forth Wednesday at a seminar hosted by the Korea International Trade Association(KITA). Kyung Hee University Professor Seo Jung-kun pointed to a ...[more...] Full Article Economy
pan Gov’t May Expand Scope of E-7 Visa to Address Labor Shortage in Shipbuilding By world.kbs.co.kr Published On :: Wed, 13 Nov 2024 17:25:03 +0900 [Economy] : Prime Minister Han Duck-soo says the government will consult with the justice ministry and consider expanding the scope of the E-7 visa for professional workers, if the shipbuilding industry deems it necessary. Han made the remark during a news conference on Wednesday when asked how the government plans ...[more...] Full Article Economy
pan Electromagnetic geophysics in Japan: a conference experience - British Geological Survey By news.google.com Published On :: Wed, 23 Oct 2024 07:00:00 GMT Electromagnetic geophysics in Japan: a conference experience British Geological Survey Full Article
pan Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction By journals.iucr.org Published On :: This study examines the quality of charge density obtained by fitting the multipole model to wavefunctions in different basis sets. The complex analysis reveals that changing the basis set quality from double- to triple-zeta can notably improve the charge density related properties of a multipole model. Full Article text
pan (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
pan 1-Ethoxy-3-[4-(ethoxycarbonyl)phenyl]-3-hydroxy-1-oxopropan-2-aminium chloride By journals.iucr.org Published On :: 2024-10-31 The title compound, C14H20NO5+·Cl−, was prepared as a racemate of R,R- and S,S-enantiomers by reduction of the corresponding hydroxyiminoketone. In the crystal, layers are formed via hydrogen bridges of four ammonium groups to chloride ions; these lamellae are connected via interdigitated benzoic ester groups. Full Article text
pan High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms By journals.iucr.org Published On :: 2024-06-05 Fragment-based drug design using X-ray crystallography is a powerful technique to enable the development of new lead compounds, or probe molecules, against biological targets. This study addresses the need to determine fragment binding orientations for low-occupancy fragments with incomplete electron density, an essential step before further development of the molecule. Halogen atoms play multiple roles in drug discovery due to their unique combination of electronegativity, steric effects and hydrophobic properties. Fragments incorporating halogen atoms serve as promising starting points in hit-to-lead development as they often establish halogen bonds with target proteins, potentially enhancing binding affinity and selectivity, as well as counteracting drug resistance. Here, the aim was to unambiguously identify the binding orientations of fragment hits for SARS-CoV-2 nonstructural protein 1 (nsp1) which contain a combination of sulfur and/or chlorine, bromine and iodine substituents. The binding orientations of carefully selected nsp1 analogue hits were focused on by employing their anomalous scattering combined with Pan-Dataset Density Analysis (PanDDA). Anomalous difference Fourier maps derived from the diffraction data collected at both standard and long-wavelength X-rays were compared. The discrepancies observed in the maps of iodine-containing fragments collected at different energies were attributed to site-specific radiation-damage stemming from the strong X-ray absorption of I atoms, which is likely to cause cleavage of the C—I bond. A reliable and effective data-collection strategy to unambiguously determine the binding orientations of low-occupancy fragments containing sulfur and/or halogen atoms while mitigating radiation damage is presented. Full Article text
pan Lattice response to the radiation damage of molecular crystals: radiation-induced versus thermal expansivity By journals.iucr.org Published On :: 2024-01-04 The interaction of intense synchrotron radiation with molecular crystals frequently modifies the crystal structure by breaking bonds, producing fragments and, hence, inducing disorder. Here, a second-rank tensor of radiation-induced lattice strain is proposed to characterize the structural susceptibility to radiation. Quantitative estimates are derived using a linear response approximation from experimental data collected on three materials Hg(NO3)2(PPh3)2, Hg(CN)2(PPh3)2 and BiPh3 [PPh3 = triphenylphosphine, P(C6H5)3; Ph = phenyl, C6H5], and are compared with the corresponding thermal expansivities. The associated eigenvalues and eigenvectors show that the two tensors are not the same and therefore probe truly different structural responses. The tensor of radiative expansion serves as a measure of the susceptibility of crystal structures to radiation damage. Full Article text
pan Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials By journals.iucr.org Published On :: 2024-03-22 The NaZr2P3O12 family of materials have shown low and tailorable thermal expansion properties. In this study, SrZr4P6O24 (SrO·4ZrO2·3P2O5), CaZr4P6O24 (CaO·4ZrO2·3P2O5), MgZr4P6O24 (MgO·4ZrO2·3P2O5), NaTi2P3O12 [½(Na2O·4TiO2·3P2O5)], NaZr2P3O12 [½(Na2O·4ZrO2·3P2O5)], and related solid solutions were synthesized using the organic–inorganic steric entrapment method. The samples were characterized by in-situ high-temperature X-ray diffraction from 25 to 1500°C at the Advanced Photon Source and National Synchrotron Light Source II. The average linear thermal expansion of SrZr4P6O24 and CaZr4P6O24 was between −1 × 10−6 per °C and 6 × 10−6 per °C from 25 to 1500°C. The crystal structures of the high-temperature polymorphs of CaZr4P6O24 and SrZr4P6O24 with R3c symmetry were solved by Fourier difference mapping and Rietveld refinement. This polymorph is present above ∼1250°C. This work measured thermal expansion coefficients to 1500°C for all samples and investigated the differences in thermal expansion mechanisms between polymorphs and between compositions. Full Article text
pan Synthesis, crystal structure and computational analysis of 2,7-bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one By journals.iucr.org Published On :: 2023-11-30 In the title compound, C19H20Cl2N2O, the seven-membered 1,4-diazepane ring adopts a chair conformation while the 4-chlorophenyl substituents adopt equatorial orientations. The chlorophenyl ring at position 7 is disordered over two positions [site occupancies 0.480 (16):0.520 (16)]. The dihedral angle between the two benzene rings is 63.0 (4)°. The methyl groups at position 3 have an axial and an equatorial orientation. The compound exists as a dimer exhibiting intermolecular N—H⋯O hydrogen bonding with R22(8) graph-set motifs. The crystal structure is further stabilized by C—H⋯O hydrogen bonds together with two C—Cl⋯π (ring) interactions. The geometry was optimized by DFT using the B3LYP/6–31 G(d,p) level basis set. In addition, the HOMO and LUMO energies, chemical reactivity parameters and molecular electrostatic potential were calculated at the same level of theory. Hirshfeld surface analysis indicated that the most important contributions to the crystal packing are from H⋯H (45.6%), Cl⋯H/H⋯Cl (23.8%), H⋯C/C⋯H (12.6%), H⋯O/O⋯H (8.7%) and C⋯Cl/Cl⋯C (7.1%) interactions. Analysis of the interaction energies showed that the dispersion energy is greater than the electrostatic energy. A crystal void volume of 237.16 Å3 is observed. A molecular docking study with the human oestrogen receptor 3ERT protein revealed good docking with a score of −8.9 kcal mol−1. Full Article text
pan Crystal structure, Hirshfeld surface analysis, crystal voids, interaction energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-phenylpropanoate By journals.iucr.org Published On :: 2024-01-31 The title compound, C16H17N3O3, is racemic as it crystallizes in a centrosymmetric space group (Poverline{1}), although the trans disposition of substituents about the central C—C bond is established. The five- and six-membered rings are oriented at a dihedral angle of 75.88 (8)°. In the crystal, N—H⋯N hydrogen bonds form chains of molecules extending along the c-axis direction that are connected by inversion-related pairs of O—H⋯N into ribbons. The ribbons are linked by C—H⋯π(ring) interactions, forming layers parallel to the ab plane. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (45.9%), H⋯N/N⋯H (23.3%), H⋯C/C⋯H (16.2%) and H⋯O/O⋯H (12.3%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 100.94 Å3 and 13.20%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. Full Article text