Crystal structure of halofuginone hydrobromide, C16H18BrClN3O3Br

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

Powder Diffraction Pub Date : 2022-11-04 DOI:10.1017/S088571562200046X

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

引用次数: 0

Abstract

The crystal structure of one form of halofuginone hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Halofuginone hydrobromide crystallizes in space group P21 (#4) with a = 8.87398(13), b = 14.25711(20), c = 15.0153(3) Å, β = 91.6867(15)°, V = 1898.87(4) Å3, and Z = 4. The crystal structure consists of alternating layers (parallel to the ab-plane) of planar and nonplanar portions of the cations. N–H⋯Br and O–H⋯Br hydrogen bonds link the protonated piperidine rings and bromide anions into a two-dimensional network parallel to the ab-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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氢溴化卤素酮C16H18BrClN3O3Br的晶体结构

利用同步加速器X射线粉末衍射数据求解和细化了一种形式的氢溴酸卤代富吉酮的晶体结构，并利用密度泛函理论技术对其进行了优化。氢溴化卤富吉酮在空间群P21（#4）中结晶，a=8.87398（13），b=14.25711（20），c=15.0153（3）Å，β=91.6867（15）°，V=1898.87（4）Å3，Z=4。晶体结构由阳离子的平面和非平面部分的交替层（平行于ab平面）组成。N–H…-Br和O–H….Br氢键将质子化的哌啶环和溴化物阴离子连接成平行于ab平面的二维网络。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).