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Crystal structure of nilotinib, C28H22F3N7O

  • James A. Kaduk (a1), Kai Zhong (a2), Amy M. Gindhart (a2) and Thomas N. Blanton (a2)

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™.

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Corresponding author

a) Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com

References

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Crystal structure of nilotinib, C28H22F3N7O

  • James A. Kaduk (a1), Kai Zhong (a2), Amy M. Gindhart (a2) and Thomas N. Blanton (a2)

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