Crystal structure of nequinate, C22H23NO4

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

Powder Diffraction Pub Date : 2022-09-19 DOI:10.1017/S0885715622000379

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

引用次数: 0

Abstract

The crystal structure of nequinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Nequinate crystallizes in the space group P21/c (#14) with a = 18.35662(20), b = 11.68784(6), c = 9.06122(4) Å, β = 99.3314(5)°, V = 1918.352(13) Å3, and Z = 4. The crystal structure is dominated by the stacking of the approximately planar molecules. N–H⋯O hydrogen bonds link adjacent molecules into chains parallel to the b-axis. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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nequinate C22H23NO4的晶体结构

利用同步加速器x射线粉末衍射数据对苯丙酸酯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。Nequinate在P21/c(#14)空间群中结晶，a = 18.35662(20)， b = 11.68784(6)， c = 9.06122(4) Å， β = 99.3314(5)°，V = 1918.352(13) Å3, Z = 4。晶体结构主要由近似平面分子的堆叠所控制。N-H⋯O氢键将相邻分子连接成平行于b轴的链。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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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).