Pub Date : 2023-01-09DOI: 10.1017/S0885715622000495
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) Å, β = 97.0876(9)°, V = 2449.018(17) Å3, and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc-plane. Strong N–H⋯N hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N–H⋯O hydrogen bonds further link these dimers into layers parallel to the bc-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步加速器x射线粉末衍射数据对氧苯达唑的晶体结构进行了解析和细化，并利用密度泛函理论技术对其进行了优化。氧苯并唑在C2/c(#15)空间群中结晶，a = 23.18673(22)， b = 5.35136(5)， c = 19.88932(13) Å， β = 97.0876(9)°，V = 2449.018(17) Å3, Z = 8。该结构由平行于bc平面的平面分子的氢键层组成。强N - h⋯N氢键将分子连接成二聚体，图集R2,2(8)。N-H⋯O氢键进一步将这些二聚体连接成平行于bc平面的层。粉末图案已提交给ICDD，纳入粉末衍射文件™(PDF®)。
{"title":"Crystal structure of oxibendazole, C12H15N3O3","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000495","DOIUrl":"https://doi.org/10.1017/S0885715622000495","url":null,"abstract":"The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) Å, β = 97.0876(9)°, V = 2449.018(17) Å3, and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc-plane. Strong N–H⋯N hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N–H⋯O hydrogen bonds further link these dimers into layers parallel to the bc-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"15 - 20"},"PeriodicalIF":0.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43447319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-09DOI: 10.1017/S0885715622000525
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
The crystal structure of deracoxib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Deracoxib crystallizes in space group Pbca (#61) with a = 9.68338(11), b = 9.50690(5), c = 38.2934(4) Å, V = 3525.25(3) Å3, and Z = 8. The molecules stack in layers parallel to the ab-plane. N–H⋯O hydrogen bonds link the molecules along the b-axis, in chains with the graph set C1,1(4), as well as more-complex patterns. N–H⋯N hydrogen bonds link the layers. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
{"title":"Crystal structure of deracoxib, C17H14F3N3O3S","authors":"J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000525","DOIUrl":"https://doi.org/10.1017/S0885715622000525","url":null,"abstract":"The crystal structure of deracoxib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Deracoxib crystallizes in space group Pbca (#61) with a = 9.68338(11), b = 9.50690(5), c = 38.2934(4) Å, V = 3525.25(3) Å3, and Z = 8. The molecules stack in layers parallel to the ab-plane. N–H⋯O hydrogen bonds link the molecules along the b-axis, in chains with the graph set C1,1(4), as well as more-complex patterns. N–H⋯N hydrogen bonds link the layers. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"64 - 68"},"PeriodicalIF":0.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46795450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-01-09DOI: 10.1017/S0885715622000513
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of toceranib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Toceranib crystallizes in space group P21/c (#14) with a = 10.6899(6), b = 24.5134(4), c = 7.8747(4) Å, β = 107.7737(13)°, V = 1965.04(3) Å3, and Z = 4. The crystal structure consists of stacks of approximately planar molecules, with N–H⋯O hydrogen bonds between the layers. The commercial reagent sample was a mixture of two or more phases with toceranib being the dominant phase. The difference between the Rietveld-refined and DFT-optimized structures is larger than usual. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
{"title":"Crystal structure of toceranib, C22H25FN4O2","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000513","DOIUrl":"https://doi.org/10.1017/S0885715622000513","url":null,"abstract":"The crystal structure of toceranib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Toceranib crystallizes in space group P21/c (#14) with a = 10.6899(6), b = 24.5134(4), c = 7.8747(4) Å, β = 107.7737(13)°, V = 1965.04(3) Å3, and Z = 4. The crystal structure consists of stacks of approximately planar molecules, with N–H⋯O hydrogen bonds between the layers. The commercial reagent sample was a mixture of two or more phases with toceranib being the dominant phase. The difference between the Rietveld-refined and DFT-optimized structures is larger than usual. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"21 - 26"},"PeriodicalIF":0.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43961383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-12-01DOI: 10.1017/S0885715622000458
S. Jennings
The 71st Annual Conference on Applications of X-ray Analysis, more commonly known as the Denver X-ray Conference or DXC, returned as an in-person event after two virtual conferences. The weeklong conference, held on 1–5 August 2022, visited a brand new East Coast location, the Bethesda North Marriott Hotel & Conference Center. X-ray and materials scientists gathered at the conference to discuss various techniques, applications, software, instruments, and products for XRD and XRF analysis. The combination of attendees and exhibitors brought the attendance to over 300 X-ray scientists, with over 25% from outside the United States.
{"title":"71st Annual Denver X-ray Conference Report","authors":"S. Jennings","doi":"10.1017/S0885715622000458","DOIUrl":"https://doi.org/10.1017/S0885715622000458","url":null,"abstract":"The 71st Annual Conference on Applications of X-ray Analysis, more commonly known as the Denver X-ray Conference or DXC, returned as an in-person event after two virtual conferences. The weeklong conference, held on 1–5 August 2022, visited a brand new East Coast location, the Bethesda North Marriott Hotel & Conference Center. X-ray and materials scientists gathered at the conference to discuss various techniques, applications, software, instruments, and products for XRD and XRF analysis. The combination of attendees and exhibitors brought the attendance to over 300 X-ray scientists, with over 25% from outside the United States.","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"242 - 247"},"PeriodicalIF":0.5,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45167756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-12-01DOI: 10.1017/s0885715622000483
Gang Wang
{"title":"Calendar of short courses and workshops","authors":"Gang Wang","doi":"10.1017/s0885715622000483","DOIUrl":"https://doi.org/10.1017/s0885715622000483","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"49 1","pages":"248 - 248"},"PeriodicalIF":0.5,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41276958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-11-08DOI: 10.1017/S0885715622000446
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of vismodegib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Vismodegib crystallizes in space group P21/a (#14) with a = 16.92070(20), b = 10.20235(4), c = 12.16161(10) Å, β = 108.6802(3)°, V = 1988.873(9) Å3, and Z = 4. The crystal structure consists of corrugated layers of molecules parallel to the bc-plane. There is only one classical hydrogen bond in the structure, between the amide nitrogen atom and the N atom of the pyridine ring. Pairs of these hydrogen bonds link the molecules into dimers, with a graph set R2,2(14) > a > a. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
利用同步x射线粉末衍射数据对vismodegib的晶体结构进行了求解和细化，并利用密度泛函理论技术对其进行了优化。Vismodegib在空间群P21/a(#14)中结晶，a = 16.92070(20)， b = 10.20235(4)， c = 12.16161(10) Å， β = 108.6802(3)°，V = 1988.873(9) Å3, Z = 4。晶体结构由平行于bc平面的分子波纹层组成。该结构中只有一个经典的氢键，在酰胺氮原子和吡啶环的N原子之间。这些氢键将分子连接成二聚体，图集R2,2(14) > a > a。粉末图案已提交给ICDD，纳入粉末衍射文件™(PDF®)。
{"title":"Crystal structure of vismodegib, C19H14Cl2N2O3S","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S0885715622000446","DOIUrl":"https://doi.org/10.1017/S0885715622000446","url":null,"abstract":"The crystal structure of vismodegib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Vismodegib crystallizes in space group P21/a (#14) with a = 16.92070(20), b = 10.20235(4), c = 12.16161(10) Å, β = 108.6802(3)°, V = 1988.873(9) Å3, and Z = 4. The crystal structure consists of corrugated layers of molecules parallel to the bc-plane. There is only one classical hydrogen bond in the structure, between the amide nitrogen atom and the N atom of the pyridine ring. Pairs of these hydrogen bonds link the molecules into dimers, with a graph set R2,2(14) > a > a. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"1 - 6"},"PeriodicalIF":0.5,"publicationDate":"2022-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46673115","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-11-04DOI: 10.1017/S088571562200046X
J. Kaduk, S. Gates-Rector, T. Blanton
The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P21 (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) Å, β = 91.6867(15)°, V = 1898.87(4) Å3, and Z = 4. The crystal structure consists of alternating layers (parallel to the ab-plane) of planar and nonplanar portions of the cations. N–H⋯Br and O–H⋯Br hydrogen bonds link the protonated piperidine rings and bromide anions into a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).
{"title":"Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br","authors":"J. Kaduk, S. Gates-Rector, T. Blanton","doi":"10.1017/S088571562200046X","DOIUrl":"https://doi.org/10.1017/S088571562200046X","url":null,"abstract":"The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P21 (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) Å, β = 91.6867(15)°, V = 1898.87(4) Å3, and Z = 4. The crystal structure consists of alternating layers (parallel to the ab-plane) of planar and nonplanar portions of the cations. N–H⋯Br and O–H⋯Br hydrogen bonds link the protonated piperidine rings and bromide anions into a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"38 1","pages":"7 - 14"},"PeriodicalIF":0.5,"publicationDate":"2022-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41926119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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