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Crystal structure of hydrocortisone acetate, C23H32O6

Published online by Cambridge University Press:  11 January 2017

James A. Kaduk ,
Amy M. Gindhart  and
Thomas N. Blanton
James A. Kaduk*
Affiliation:
Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616 North Central College, 30 N. Brainard St., Naperville, Illinois 60540
Amy M. Gindhart
Affiliation:
International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273
Thomas N. Blanton
Affiliation:
International Centre for Diffraction Data, 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 hydrocortisone acetate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Hydrocortisone acetate crystallizes in space group P21 (#4) with a = 8.85173(3) Å, b = 13.53859(3) Å, c = 8.86980(4) Å, β = 101.5438(3)°, V = 1041.455(6) Å3, and Z = 2. Both hydroxyl groups form hydrogen bonds to the ketone oxygen atom on the steroid ring system, resulting in a three-dimensional hydrogen bond network. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™.

Keywords

hydrocortisone acetatepowder diffractionRietveld refinementdensity functional theory
Type
Technical Articles
Information
Powder Diffraction , Volume 32 , Issue 1 , March 2017 , pp. 31 - 34
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Copyright
Copyright © International Centre for Diffraction Data 2017 

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