孕酮c19h29n5o2的晶体结构

IF 2.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2024-10-11 DOI:10.1017/s0885715624000514

James A. Kaduk, Anja Došen, Thomas N. Blanton

{"title":"孕酮c19h29n5o2的晶体结构","authors":"James A. Kaduk, Anja Došen, Thomas N. Blanton","doi":"10.1017/s0885715624000514","DOIUrl":null,"url":null,"abstract":"The crystal structure of gepirone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Gepirone crystallizes in space group P2 1 /a (#14) with a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å, β = 95.7012(5)°, V = 1981.239(14) Å 3 , and Z = 4 at 298 K. The crystal structure consists of discrete gepirone molecules. There are no classical hydrogen bonds in the crystal structure, but several intra- and intermolecular C–H⋯N and C–H⋯O hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).","PeriodicalId":20333,"journal":{"name":"Powder Diffraction","volume":"40 1","pages":"76-81"},"PeriodicalIF":2.5000,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/612307546A3DD67574D9C0CBF4B23140/S0885715624000514a.pdf/div-class-title-crystal-structure-of-gepirone-c-span-class-sub-19-span-h-span-class-sub-29-span-n-span-class-sub-5-span-o-span-class-sub-2-span-div.pdf","citationCount":"0","resultStr":"{\"title\":\"Crystal structure of gepirone, C 19 H 29 N 5 O 2\",\"authors\":\"James A. Kaduk, Anja Došen, Thomas N. Blanton\",\"doi\":\"10.1017/s0885715624000514\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The crystal structure of gepirone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Gepirone crystallizes in space group P2 1 /a (#14) with a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å, β = 95.7012(5)°, V = 1981.239(14) Å 3 , and Z = 4 at 298 K. The crystal structure consists of discrete gepirone molecules. There are no classical hydrogen bonds in the crystal structure, but several intra- and intermolecular C–H⋯N and C–H⋯O hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).\",\"PeriodicalId\":20333,\"journal\":{\"name\":\"Powder Diffraction\",\"volume\":\"40 1\",\"pages\":\"76-81\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2024-10-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.cambridge.org/core/services/aop-cambridge-core/content/view/612307546A3DD67574D9C0CBF4B23140/S0885715624000514a.pdf/div-class-title-crystal-structure-of-gepirone-c-span-class-sub-19-span-h-span-class-sub-29-span-n-span-class-sub-5-span-o-span-class-sub-2-span-div.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Powder Diffraction\",\"FirstCategoryId\":\"0\",\"ListUrlMain\":\"https://doi.org/10.1017/s0885715624000514\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, CHARACTERIZATION & TESTING\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Powder Diffraction","FirstCategoryId":"0","ListUrlMain":"https://doi.org/10.1017/s0885715624000514","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, CHARACTERIZATION & TESTING","Score":null,"Total":0}

引用次数: 0

摘要

利用同步加速器x射线粉末衍射数据对酮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。Gepirone在P2 1 /a（#14）空间群中结晶，在298 K时，a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å， β = 95.7012(5)°，V = 1981.239（14） Å 3, Z = 4。晶体结构由离散的旋酮分子组成。晶体结构中没有经典的氢键，但几个分子内和分子间的C-H⋯N和C-H⋯O氢键贡献了晶格能量。粉末图案已提交给ICDD®，纳入粉末衍射文件™（PDF®）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Crystal structure of gepirone, C ₁₉ H ₂₉ N ₅ O ₂

The crystal structure of gepirone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Gepirone crystallizes in space group P2 1 /a (#14) with a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å, β = 95.7012(5)°, V = 1981.239(14) Å 3 , and Z = 4 at 298 K. The crystal structure consists of discrete gepirone molecules. There are no classical hydrogen bonds in the crystal structure, but several intra- and intermolecular C–H⋯N and C–H⋯O hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

$Powder Diffraction$

Powder Diffraction 工程技术-材料科学：表征与测试

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).