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Crystals 2017, 7(7), 218; doi:10.3390/cryst7070218

Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory

1
Illinois Institute of Technology, Chicago, IL 60616, USA
2
North Central College, Naperville, IL 60540, USA
3
International Centre for Diffraction Data, Newtown Square, PA 19073, USA
*
Author to whom correspondence should be addressed.
Received: 9 April 2017 / Revised: 4 June 2017 / Accepted: 22 June 2017 / Published: 13 July 2017
(This article belongs to the Special Issue Structural Analysis of Crystalline Materials from Powders)
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Abstract

The crystal structure of 17α-dihydroequilin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. 17α-dihydroequilin crystallizes in space group P212121 (#19) with a = 6.76849(1) Å, b = 8.96849(1) Å, c = 23.39031(5) Å, V = 1419.915(3) Å3, and Z = 4. Both hydroxyl groups form hydrogen bonds to each other, resulting in zig-zag chains along the b-axis. The powder diffraction pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ as the entry 00-066-1608. View Full-Text
Keywords: dihydroequilin; powder diffraction; Rietveld refinement; density functional theory dihydroequilin; powder diffraction; Rietveld refinement; density functional theory
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Kaduk, J.A.; Gindhart, A.M.; Blanton, T.N. Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory. Crystals 2017, 7, 218.

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