Crystal structure of paliperidone palmitate (INVEGA SUSTENNA®), C39H57FN4O4

被引：3

作者：

Kaduk, James A. ^{[1
,2
]}

Dmitrienko, Artem O. ^{[3
]}

Gindhart, Amy M. ^{[4
]}

Blanton, Thomas N. ^{[4
]}

机构：

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

[2] North Cent Coll, 30 N Brainard St, Naperville, IL 60540 USA

[3] Inst Organoelement Cpds, 28 Vavilov St B-334, Moscow 119991, Russia

[4] ICDD, 12 Campus Blvd, Newtown Sq, PA 19073 USA

来源：

POWDER DIFFRACTION | 2017年 / 32卷 / 04期

关键词：

paliperidone palmitate; powder diffraction; Rietveld refinement; density functional theory; POWDER DIFFRACTION; INTERMOLECULAR INTERACTIONS; MOLECULAR-CRYSTALS; DENSITY;

D O I：

10.1017/S0885715617000896

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The crystal structure of paliperidone palmitate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Paliperidone palmitate crystallizes in space group P2(1)/c (#14) with a = 34.415 40(35), b = 10.093 49(7), c = 10.904 92(9) angstrom, beta = 94.3917(9)degrees, V = 3776.94(6) angstrom(3), and Z = 4. The conformation of the paliperidone fragment differs from that of the parent compound. The palmitate chain exhibits a slight twist close to the ester group. Several C-H center dot center dot center dot O hydrogen bonds contribute to the crystal packing, which is dominated by van der Waals interactions. The powder pattern is included in the Powder Diffraction File (TM) as entry 00-066-1614.(C) 2017 International Centre for Diffraction Data.

引用

页码：222 / 227

页数：6

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