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Crystal structure of prednicarbate, C27H36O8

Published online by Cambridge University Press:  28 August 2019

Zachary R. Butler ,
James A. Kaduk Open the ORCID record for James A. Kaduk [Opens in a new window] ,
Amy M. Gindhart  and
Thomas N. Blanton Open the ORCID record for Thomas N. Blanton [Opens in a new window]
Zachary R. Butler
Affiliation:
North Central College, 131 S. Loomis, St. Naperville, Illinois 60540, USA
James A. Kaduk*
Affiliation:
North Central College, 131 S. Loomis, St. Naperville, Illinois 60540, USA Illinois Institute of Technology, 3101 S. Dearborn St., Chicago, Illinois 60616, USA
Amy M. Gindhart
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273, USA
Thomas N. Blanton
Affiliation:
ICDD, 12 Campus Blvd., Newtown Square, Pennsylvania 19073-3273, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: kaduk@polycrystallography.com
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Abstract

The crystal structure of prednicarbate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Prednicarbate crystallizes in space group P212121 (#19) with a = 7.69990(3), b = 10.75725(3), c = 31.36008(11) Å, V = 2597.55(1) Å3, and Z = 4. In the crystal structure the long axis of the steroid ring system lies roughly parallel to the c-axis. The oxygenated side chains are orientated roughly perpendicular to the steroid ring system and are adjacent to each other, parallel to the ab-plane. The only traditional hydrogen bond donor in the prednicarbate molecule is the hydroxyl group O32–H33, but this does not participate in an O–H···O hydrogen bond. The nearest oxygen atoms to O32 are symmetry-related O32 at 4.495 Å, precluding the expected O–H···O hydrogen bond. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.

Keywords

prednicarbateDermatop®powder diffractionRietveld refinementdensity functional theory
Type
New Diffraction Data
Information
Powder Diffraction , Volume 34 , Issue 4 , December 2019 , pp. 368 - 373
Copyright
Copyright © International Centre for Diffraction Data 2019 

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