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

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.