Crystal structure of oxfendazole, C15H13N3O3S

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

Powder Diffraction Pub Date : 2023-01-27 DOI:10.1017/S0885715622000574

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

引用次数: 0

Abstract

The crystal structure of oxfendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxfendazole crystallizes in space group P21/c (#14) with a = 18.87326(26), b = 10.40333(5), c = 7.25089(5) Å, β = 91.4688(10)° V = 1423.206(10) Å3, and Z = 4. The crystal structure consists of stacks of the planar portions of the L-shaped molecules, resulting in layers parallel to the bc-plane. Only weak hydrogen bonds are present. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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奥芬达唑C15H13N3O3S晶体结构

利用同步加速器X射线粉末衍射数据对奥芬唑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。奥硝唑在空间群P21/c（#14）中结晶，a=18.87326（26），b=10.4033（5），c=7.25089（5）Å，β=91.4688（10）°V=1423.206（10）Å3，Z=4。晶体结构由L形分子的平面部分的堆叠组成，从而形成平行于bc平面的层。只有弱氢键存在。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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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).