Crystal structure of aminopentamide hydrogen sulfate, (C19H25N2O)(HSO4)

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

Powder Diffraction Pub Date : 2022-09-09 DOI:10.1017/S0885715622000343

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

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引用次数: 0

Abstract

The crystal structure of aminopentamide hydrogen sulfate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Aminopentamide hydrogen sulfate crystallizes in space group P21/c (#14) with a = 17.62255(14), b = 6.35534(4), c = 17.82499(10) Å, β = 96.4005(6)°, V = 1983.906(14) Å3, and Z = 4. The structure consists of layers parallel to the bc-plane with hydrogen sulfate anions at the core and aminopentamide cations on the outside. There is a strong charge-assisted O49–H53⋯O52 hydrogen bond between the hydrogen sulfate anions. This hydrogen bond links the anions in a chain parallel to the b-axis. The cation forms a discrete N–H⋯O hydrogen bond to the anion. The amide group also forms two weaker discrete hydrogen bonds to the anion. The three N–H⋯O hydrogen bonds link the cations and anions into columns parallel to the b-axis. This commercial material from USP contained an unidentified impurity, the powder pattern of which could be indexed on a monoclinic unit cell. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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氨基戊酰胺硫酸氢盐（C19H25N2O）（HSO4）的晶体结构

利用同步加速器X射线粉末衍射数据对氨基戊酰胺硫酸氢的晶体结构进行了求解和细化，并利用密度泛函技术对其进行了优化。氨基五酰胺硫酸氢在空间群P21/c（#14）中结晶，a=17.62255（14），b=6.35534（4），c=17.82499（10）Å，β=96.4005（6）°，V=1983.906（14）Å3和Z=4。该结构由平行于bc平面的层组成，核心是硫酸氢阴离子，外部是氨基戊酰胺阳离子。硫酸氢阴离子之间存在强电荷辅助的O49–H53·O52氢键。这个氢键将阴离子连接在平行于b轴的链中。阳离子与阴离子形成一个离散的N–H·O氢键。酰胺基还与阴离子形成两个较弱的离散氢键。三个N–H·O氢键将阳离子和阴离子连接成平行于b轴的柱。USP的这种商业材料含有一种未鉴定的杂质，其粉末图案可以在单斜晶胞上进行索引。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).