塞来昔布C17H14F3N3O3S的晶体结构

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2023-01-09 DOI:10.1017/S0885715622000525

J. Kaduk, A. Gindhart, S. Gates-Rector, T. Blanton

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引用次数: 0

摘要

利用同步加速器X射线粉末衍射数据求解和细化了塞来昔布的晶体结构，并利用密度泛函理论技术对其进行了优化。塞来昔布在空间群Pbca（#61）中结晶，a=9.68338（11），b=9.50690（5），c=38.2934（4）Å，V=3525.25（3）Å3，Z=8。分子层叠成平行于ab平面的层。N–H…O氢键沿着b轴连接分子，形成链，与图集C1，1（4）以及更复杂的模式相连。N–H…N氢键连接各层。粉末图案已提交给ICDD，以纳入粉末衍射文件™ （PDF®）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Crystal structure of deracoxib, C17H14F3N3O3S

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®).

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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).