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

Abstract

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 groupP2 1/c(#14) witha= 34.415 40(35),b= 10.093 49(7),c= 10.904 92(9) Å,β= 94.3917(9)°,V= 3776.94(6) Å 3, andZ= 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•••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™ as entry 00-066-1614.

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
DOE - BASIC ENERGY SCIENCES
OSTI Identifier:
1417375
Resource Type:
Journal Article
Journal Name:
Powder Diffraction
Additional Journal Information:
Journal Volume: 32; Journal Issue: 04; Journal ID: ISSN 0885-7156
Publisher:
Cambridge University Press
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kaduk, James A., Dmitrienko, Artem O., Gindhart, Amy M., and Blanton, Thomas N. Crystal structure of paliperidone palmitate (INVEGA SUSTENNA®), C39H57FN4O4. United States: N. p., 2017. Web. doi:10.1017/S0885715617000896.
Kaduk, James A., Dmitrienko, Artem O., Gindhart, Amy M., & Blanton, Thomas N. Crystal structure of paliperidone palmitate (INVEGA SUSTENNA®), C39H57FN4O4. United States. doi:10.1017/S0885715617000896.
Kaduk, James A., Dmitrienko, Artem O., Gindhart, Amy M., and Blanton, Thomas N. Tue . "Crystal structure of paliperidone palmitate (INVEGA SUSTENNA®), C39H57FN4O4". United States. doi:10.1017/S0885715617000896.
@article{osti_1417375,
title = {Crystal structure of paliperidone palmitate (INVEGA SUSTENNA®), C39H57FN4O4},
author = {Kaduk, James A. and Dmitrienko, Artem O. and Gindhart, Amy M. and Blanton, Thomas N.},
abstractNote = {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 groupP21/c(#14) witha= 34.415 40(35),b= 10.093 49(7),c= 10.904 92(9) Å,β= 94.3917(9)°,V= 3776.94(6) Å3, andZ= 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•••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™ as entry 00-066-1614.},
doi = {10.1017/S0885715617000896},
journal = {Powder Diffraction},
issn = {0885-7156},
number = 04,
volume = 32,
place = {United States},
year = {2017},
month = {8}
}