Crystal structure of nilotinib, C28H22F3N7O

摘要

The crystal structure of nilotinib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Nilotinib crystallizes in space group P1 (#1) with a = 4.518 14(3), b = 10.638 01(5), c = 13.703 77(8)angstrom, alpha = 68.8607(4), beta = 82.1486(5), gamma = 84.1978(5)degrees, V = 607.62(1)angstrom(3), and Z = 1. The most prominent feature of the structure is two strong hydrogen bonds. These form chains with a graph set C1,1(13); the chains run along [111]. Several weak C-H center dot center dot center dot O hydrogen bonds also contribute to the packing. The powder pattern has been submitted to ICDD for inclusion in future releases of the Powder Diffraction File (TM). (C) 2015 International Centre for Diffraction Data.