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Crystal structure of nilotinib, C28H22F3N7O

Published online by Cambridge University Press:  14 August 2015

James A. Kaduk ,
Kai Zhong ,
Amy M. Gindhart  and
Thomas N. Blanton
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616
Kai Zhong
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
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 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) Å, α = 68.8607(4), β = 82.1486(5), γ = 84.1978(5)°, V = 607.62(1) Å3, 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™.

Keywords

nilotinibTasigna®powder diffractionRietveld refinementdensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 30 , Issue 3 , September 2015 , pp. 270 - 277
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Copyright
Copyright © International Centre for Diffraction Data 2015 

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