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

Published online by Cambridge University Press:  29 August 2017

James A. Kaduk ,
Artem O. Dmitrienko ,
Amy M. Gindhart  and
Thomas N. Blanton
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616 North Central College, 30 N. Brainard St., Naperville, Illinois 60540
Artem O. Dmitrienko
Affiliation:
Institute of Organoelement Compounds, 28 Vavilov St. B-334, Moscow 119991, Russia
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania, 19073-3273
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania, 19073-3273
*
a)Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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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 group P21/c (#14) with a = 34.415 40(35), b = 10.093 49(7), c = 10.904 92(9) Å, β = 94.3917(9)°, V = 3776.94(6) Å3, 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⋅⋅⋅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.

Keywords

paliperidone palmitatepowder diffractionRietveld refinementdensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 32 , Issue 4 , December 2017 , pp. 222 - 227
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Copyright
Copyright © International Centre for Diffraction Data 2017 

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