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

Journal Article · · Powder Diffraction
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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.

Research Organization:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)
Sponsoring Organization:
DOE - BASIC ENERGY SCIENCES
OSTI ID:
1417375
Journal Information:
Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 04 Vol. 32; ISSN 0885-7156; ISSN applab
Publisher:
Cambridge University Press
Country of Publication:
United States
Language:
ENGLISH

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY