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Crystal structure of methylprednisolone acetate form II, C24H32O6

Published online by Cambridge University Press:  17 January 2018

Austin M. Wheatley ,
James A. Kaduk ,
Amy M. Gindhart  and
Thomas N. Blanton
Austin M. Wheatley
Affiliation:
North Central College, 30 N. Brainard St., Naperville, Illinois 60540
James A. Kaduk*
Affiliation:
North Central College, 30 N. Brainard St., Naperville, Illinois 60540 Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616
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 methylprednisolone acetate form II, C24H32O6, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Methylprednisolone acetate crystallizes in space group P212121 (#19) with a = 8.17608(2), b = 9.67944(3), c = 26.35176(6) Å, V = 2085.474(6) Å3, and Z = 4. Both hydroxyl groups act as hydrogen bond donors, resulting in a two-dimensional hydrogen bond network in the ab plane. C–H⋯O hydrogen bonds also contribute to the crystal energy. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1412.

Keywords

methylprednisolone acetatepowder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 33 , Issue 1 , March 2018 , pp. 44 - 48
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Copyright
Copyright © International Centre for Diffraction Data 2018 

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