imepitoin C13H14ClN3O2的晶体结构

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

Powder Diffraction Pub Date : 2022-10-03 DOI:10.1017/S0885715622000392

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射线粉末衍射数据对伊美美托因的晶体结构进行了解析和细化，并利用密度泛函技术对其进行了优化。Imepitoin在Pbca(#61)空间群中结晶，a = 12.35541(2)， b = 28.43308(8)， c = 7.340917(7) Å， V = 2578.882(7) Å3, Z = 8。大致平面的分子沿着c轴堆叠。该结构中没有传统的氢键，但分子内和分子间的几个C-H⋯O、C-H⋯N和C-H⋯Cl氢键贡献了晶体能量。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。

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Crystal structure of imepitoin, C13H14ClN3O2

The crystal structure of imepitoin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Imepitoin crystallizes in space group Pbca (#61) with a = 12.35541(2), b = 28.43308(8), c = 7.340917(7) Å, V = 2578.882(7) Å3, and Z = 8. The roughly planar molecules stack along the c-axis. There are no traditional hydrogen bonds in the structure, but several intramolecular and intermolecular C–H⋯O, C–H⋯N, and C–H⋯Cl hydrogen bonds contribute to the crystal energy. 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).