Crystal structure of ziprasidone hydrochloride monohydrate, C21H22Cl2N4OS(H2O)

被引：0

作者：

Kaduk, James A. ^{[1
]}

Zhong, Kai ^{[2
]}

Gindhart, Amy M. ^{[2
]}

Blanton, Thomas N. ^{[2
]}

机构：

[1] IIT, 3101 S Dearborn St, Chicago, IL 60616 USA

[2] ICDD, Newtown Sq, PA 19073 USA

来源：

POWDER DIFFRACTION | 2015年 / 30卷 / 03期

关键词：

ziprasidone; Geodon; Zeldox; powder diffraction; Rietveld refinement; density functional theory; AB-INITIO; PATTERNS;

D O I：

10.1017/S0885715615000305

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The crystal structure of ziprasidone hydrochloride monohydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Ziprasidone hydrochloride monohydrate crystallizes in space group P-1 (# 2) with a = 7.250 10(3), b = 10.986 66(8), c = 14.071 87(14) angstrom, alpha = 83.4310(4), beta = 80.5931(6), gamma = 87.1437(6)degrees, V = 1098.00(1) angstrom(3), and Z = 2. The ziprasidone conformation in the solid state is very close to the minimum energy conformation. The positively-charged nitrogen in the ziprasidone makes a strong hydrogen bond with the chloride anion. The water molecule makes two weaker bonds to the chloride, and acts as an acceptor in an N-H center dot center dot center dot O hydrogen bond. The powder pattern is included in the Powder Diffraction File (TM) as entry 00-064-1492. (C) 2015 International Centre for Diffraction Data.

引用

页码：192 / 198

页数：7

共 26 条

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