Crystal structure of paliperidone palmitate (INVEGA SUSTENNA®), C39H57FN4O4. Issue 4 (29th August 2017)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Dmitrienko, Artem O.; Gindhart, Amy M.; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 32:Issue 4(2017)
• Page Start: 222
• Page End: 227
• Publication Date: 2017-08-29
• Subjects: paliperidone palmitate, -- powder diffraction, -- Rietveld refinement, -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715617000896
• Languages: English
• ISSNs: 0885-7156

Abstract

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 P 21 / 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) Å 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⋅⋅⋅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.