Crystal structure of rilpivirine, C22H18N6

被引：1

作者：

Kaduk, James A. ^{[1
]}

Zhong, Kai ^{[2
]}

Blanton, Thomas N. ^{[2
]}

机构：

[1] IIT, Chicago, IL 60616 USA

[2] ICDD, Newtown Sq, PA 19073 USA

来源：

POWDER DIFFRACTION | 2015年 / 30卷 / 02期

关键词：

rilpivirine; Edurant; powder diffraction; Rietveld; density functional theory; PATTERNS;

D O I：

10.1017/S0885715615000196

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The crystal structure of rilpivirine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Rilpivirine crystallizes in space group P2(1)/c (#14) with a = 8.39049(3), b = 13.89687(4), c = 16.03960(6) angstrom, beta = 90.9344(3)degrees, V = 1869.995(11) angstrom(3), and Z = 4. The most prominent features of the structure are N-H N hydrogen bonds. These form a R2,2(8) pattern which, along with C1,1(12) and longer chains, yield a three-dimensional hydrogen bond network. The powder pattern has been submitted to International Centre for Diffraction Data, ICDD, for inclusion in future releases of the Powder Diffraction File (TM). (C) 2015 International Centre for Diffraction Data.

引用

页码：170 / 174

页数：5

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