Crystal structure of nilotinib, C28H22F3N7O. Issue 3 (14th August 2015)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Zhong, Kai; Gindhart, Amy M.; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 30:Issue 3(2015)
• Page Start: 270
• Page End: 277
• Publication Date: 2015-08-14
• Subjects: nilotinib, -- Tasigna®, -- powder diffraction, -- Rietveld refinement, -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715615000512
• Languages: English
• ISSNs: 0885-7156

Abstract

Abstract : 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 P 1 (#1) with a = 4.518 14(3), b = 10.638 01(5), c = 13.703 77(8) Å, α = 68.8607(4), β = 82.1486(5), γ = 84.1978(5)°, V = 607.62(1) Å 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···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™.