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

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

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 = 141...

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Main Authors: James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton
Format: Article
Language:English
Published: MDPI AG 2017-07-01
Series:Crystals
Subjects:
dihydroequilin
powder diffraction
Rietveld refinement
density functional theory
Online Access:https://www.mdpi.com/2073-4352/7/7/218
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spelling doaj-28fedb33d2c44619ad69dda1c7eea6b32020-11-25T00:10:10ZengMDPI AGCrystals2073-43522017-07-017721810.3390/cryst7070218cryst7070218Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional TheoryJames A. Kaduk0Amy M. Gindhart1Thomas N. Blanton2Illinois Institute of Technology, Chicago, IL 60616, USAInternational Centre for Diffraction Data, Newtown Square, PA 19073, USAInternational Centre for Diffraction Data, Newtown Square, PA 19073, USAThe 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.https://www.mdpi.com/2073-4352/7/7/218dihydroequilinpowder diffractionRietveld refinementdensity functional theory
collection DOAJ
language English
format Article
sources DOAJ
author James A. Kaduk
Amy M. Gindhart
Thomas N. Blanton
spellingShingle James A. Kaduk
Amy M. Gindhart
Thomas N. Blanton
Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
Crystals
dihydroequilin
powder diffraction
Rietveld refinement
density functional theory
author_facet James A. Kaduk
Amy M. Gindhart
Thomas N. Blanton
author_sort James A. Kaduk
title Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
title_short Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
title_full Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
title_fullStr Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
title_full_unstemmed Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
title_sort crystal structure of 17α-dihydroequilin, c18h22o2, from synchrotron powder diffraction data and density functional theory
publisher MDPI AG
series Crystals
issn 2073-4352
publishDate 2017-07-01
description 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.
topic dihydroequilin
powder diffraction
Rietveld refinement
density functional theory
url https://www.mdpi.com/2073-4352/7/7/218
work_keys_str_mv AT jamesakaduk crystalstructureof17adihydroequilinc18h22o2fromsynchrotronpowderdiffractiondataanddensityfunctionaltheory
AT amymgindhart crystalstructureof17adihydroequilinc18h22o2fromsynchrotronpowderdiffractiondataanddensityfunctionaltheory
AT thomasnblanton crystalstructureof17adihydroequilinc18h22o2fromsynchrotronpowderdiffractiondataanddensityfunctionaltheory
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