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Crystal structure of oxibendazole, C12H15N3O3 氧苯达唑C12H15N3O3的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-01-09 DOI: 10.1017/S0885715622000495
J. Kaduk, S. Gates-Rector, T. Blanton
{"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}
引用次数: 0
Crystal structure of deracoxib, C17H14F3N3O3S 塞来昔布C17H14F3N3O3S的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-01-09 DOI: 10.1017/S0885715622000525
J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton
{"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}
引用次数: 0
Crystal structure of toceranib, C22H25FN4O2 toceranib，C22H25FN4O2的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2023-01-09 DOI: 10.1017/S0885715622000513
J. Kaduk, S. Gates-Rector, T. Blanton
{"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}
引用次数: 0
71st Annual Denver X-ray Conference Report 第71届丹佛x光年会报告
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-12-01 DOI: 10.1017/S0885715622000458
S. Jennings
{"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}
引用次数: 0
Advancing X-ray powder data compilation and crystal structures of pharmaceutical compounds 推进药物化合物的x射线粉末数据汇编和晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-12-01 DOI: 10.1017/s0885715622000537
C. Hubbard
{"title":"Advancing X-ray powder data compilation and crystal structures of pharmaceutical compounds","authors":"C. Hubbard","doi":"10.1017/s0885715622000537","DOIUrl":"https://doi.org/10.1017/s0885715622000537","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"189 - 189"},"PeriodicalIF":0.5,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44954735","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}
引用次数: 0
Calendar of short courses and workshops 短期课程和工作坊的日程表
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-12-01 DOI: 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}
引用次数: 0
PDJ volume 37 issue 4 Cover and Front matter PDJ第37卷第4期封面和封面
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-12-01 DOI: 10.1017/s0885715622000549
{"title":"PDJ volume 37 issue 4 Cover and Front matter","authors":"","doi":"10.1017/s0885715622000549","DOIUrl":"https://doi.org/10.1017/s0885715622000549","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"37 1","pages":"f1 - f6"},"PeriodicalIF":0.5,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43467513","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}
引用次数: 0
PDJ volume 37 issue 4 Cover and Back matter PDJ第37卷第4期封面和封底
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-12-01 DOI: 10.1017/s0885715622000550
{"title":"PDJ volume 37 issue 4 Cover and Back matter","authors":"","doi":"10.1017/s0885715622000550","DOIUrl":"https://doi.org/10.1017/s0885715622000550","url":null,"abstract":"","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":" ","pages":"b1 - b4"},"PeriodicalIF":0.5,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42927674","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}
引用次数: 0
Crystal structure of vismodegib, C19H14Cl2N2O3S vismodegib, C19H14Cl2N2O3S的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-11-08 DOI: 10.1017/S0885715622000446
J. Kaduk, S. Gates-Rector, T. Blanton
{"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}
引用次数: 0
Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br 氢溴化卤素酮C16H18BrClN3O3Br的晶体结构
IF 0.5 4区 材料科学
Powder Diffraction Pub Date : 2022-11-04 DOI: 10.1017/S088571562200046X
J. Kaduk, S. Gates-Rector, T. Blanton
{"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}
引用次数: 0
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