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Crystal structure of raltegravir potassium, C20H20FKN6O5

Published online by Cambridge University Press:  12 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: [email protected]
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Abstract

The crystal structure of the potassium salt of raltegravir has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Raltegravir potassium crystallizes in space group P21/c (#14) with a = 15.610 59(9), b = 8.148 19(3), c = 16.125 97(6) Å, β = 94.1848(5)°, V = 2045.72(1) Å3, and Z = 4. The most prominent feature of the crystal structure is the chains of edge-sharing 7-coordinate KO5N2 parallel to the b-axis. The crystal structure can be described as having K-containing layers in the bc-plane, with double layers of CH4F halfway between them. The raltegravir anion is not in the minimum-energy conformation, suggesting that coordination to the K and hydrogen bonds play a significant role in the solid-state structure. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1499.

Keywords

raltegravirIsentress®powder diffractionRietveld refinementdensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 30 , Issue 3 , September 2015 , pp. 263 - 269
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Copyright
Copyright © International Centre for Diffraction Data 2015 

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