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

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...

Full description

Bibliographic Details
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

Similar Items

Crystal Structure of Fosfomycin Tromethamine, (C<sub>4</sub>H<sub>12</sub>NO<sub>3</sub>)(C<sub>3</sub>H<sub>6</sub>O<sub>4</sub>P), from Synchrotron Powder Diffraction Data and Density Functional Theory
by: Zachary R. Butler, et al.
Published: (2019-07-01)

Crystal structures of two magnesium citrates from powder diffraction data
by: James A. Kaduk
Published: (2020-10-01)

Crystal structure of aqua(citric acid)(hydrogen citrato)calcium monohydrate, [Ca(HC6H5O7)(H3C6H5O7)(H2O)]·H2O, from synchrotron X-ray powder data, and DFT-optimized crystal structure of existing calcium hydrogen citrate trihydrate, [Ca(HC6H5O7)(H2O)3]
by: James A. Kaduk
Published: (2020-10-01)

Co-Crystal Structures of Furosemide:Urea and Carbamazepine:Indomethacin Determined from Powder X-Ray Diffraction Data
by: Okba Al Rahal, et al.
Published: (2020-01-01)

Tribarium dicitrate pentahydrate, [Ba3(C6H5O7)2(H2O)4]·H2O
by: James A. Kaduk
Published: (2021-03-01)

A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera -zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction
by: Zhou Jin-Hui, et al.
Published: (2019-12-01)

Crystal structure of Pigment Red 254 from X-ray powder diffraction data
by: Svetlana N. Ivashevskaya
Published: (2017-04-01)

Structural Identification of Binary Tetrahydrofuran + O2 and 3-Hydroxytetrahydrofuran + O2 Clathrate Hydrates by Rietveld Analysis with Direct Space Method
by: Yun-Ho Ahn, et al.
Published: (2018-08-01)

Heavily Boron Doped Diamond Powder: Synthesis and Rietveld Refinement
by: Igor P. Zibrov, et al.
Published: (2018-07-01)

Qualitative and Quantitative Phase-Analysis of Undoped Titanium Dioxide and Chromium Doped Titanium Dioxide from Powder X-Ray Diffraction Data
by: Hari Sutrisno, et al.
Published: (2018-08-01)

Gorceixite from Catalão, Goiás, Brazil: Rietveld Crystal Structure Refinement
by: Viviane Carillo Ferrari, et al.
Published: (2007-10-01)

Using Complementary Methods of Synchrotron Radiation Powder Diffraction and Pair Distribution Function to Refine Crystal Structures with High Quality Parameters—A Review
by: Seungyeol Lee, et al.
Published: (2020-01-01)

Rietveld Structure Refinement of Cu-Trien Exchanged Nontronites
by: Xiaoli Wang, et al.
Published: (2018-11-01)

Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison
by: Alagappa Rammohan, et al.
Published: (2017-02-01)

Anisotropic peak broadening analysis of SRS diffraction from twin microstructurs in YBCO sample
by: B Khoshnevisan, et al.
Published: (2010-09-01)

Synthesis and Structural Analysis of Copper-Zirconium Oxide
by: Alessandro Figini Albisetti, et al.
Published: (2016-08-01)

Insights into Adsorption of Chlorobenzene in High Silica MFI and FAU Zeolites Gained from Chromatographic and Diffractometric Techniques
by: Luisa Pasti, et al.
Published: (2018-02-01)

Structure and Phase Stability of CaC2 Polymorphs, Li2C2 and Lithium Intercalated Graphite : A Revisit with High Pressure Experiments and Metal Hydride–Graphite Reactions
by: Konar, Sumit
Published: (2015)

The Rietveld Refinement in the EXPO Software: A Powerful Tool at the End of the Elaborate Crystal Structure Solution Pathway
by: Angela Altomare, et al.
Published: (2018-05-01)

Anatomical Variation of Human Bone Bioapatite Crystallography
by: Brittany Foley, et al.
Published: (2020-09-01)

The Performance of Fine Resolution Neutron Powder Diffractometer at PTBIN-BATAN
by: A. Fajar, et al.
Published: (2010-04-01)

Advanced Structural Analyses by Third Generation Synchrotron Radiation Powder Diffraction
by: Sakata, M., et al.
Published: (2007)

Structural Effects of Silicon Substitution on Hydroxyapatite Structure with High Substitution Ratio By Rietveld’s Analysis
by: Brahim Chafik El Idrissi, et al.
Published: (2018-12-01)

Structural Effects of Silicon Substitution on Hydroxyapatite Structure with High Substitution Ratio By Rietveld’s Analysis
by: Brahim Chafik El Idrissi, et al.
Published: (2018-12-01)

Crystal chemistry of the jarosite group of minerals - solid solution and atomic structures
by: Basciano, Laurel C.
Published: (2008)

Refinamento sequencial e paramétrico pelo método de Rietveld: aplicação na caracterização de fármacos e excipientes
by: Tita, Diego Luiz [UNESP]
Published: (2018)

In Situ X-ray Diffraction Study of Xe and CO<sub>2</sub> Adsorption in Y Zeolite: Comparison between Rietveld and PCA-Based Analysis
by: Eleonora Conterosito, et al.
Published: (2020-06-01)

Measurements of Residual Stresses in Cold-Rolled 304 Stainless Steel Plates Using X-Ray Diffraction with Rietveld Refinement Method
by: Parikin, et al.
Published: (2015-10-01)

Synthesis, crystal structure and electrophysical properties of triple molybdates containing silver, gallium and divalent metals
by: Irina Yu. Kotova, et al.
Published: (2018-10-01)

Microwave Metathesis Synthesis and Characterization of TMPO4 (TM = Cr, Mn, Fe, Co, Ni, Cu)
by: Gülşah ÇELİK GÜL, et al.
Published: (2018-02-01)

XRD-Rietveld analysis as a tool for monitoring struvite analog precipitation from wastewater: P, Mg, N and K recovery for fertilizer production
by: Rose Caldas de Souza Meira, et al.
Published: (2020-11-01)

The Effect of Skelp Thickness on Precipitate Size and Morphology for X70 Microalloyed Steel Using Rietveld Refinement (Quantitative X-ray Diffraction)
by: Corentin Chatelier, et al.
Published: (2018-07-01)

In Situ Investigation of the Oxidation Behaviour of Chemical Vapour Deposited Zr(C,N) Hard Coatings Using Synchrotron X–ray Diffraction
by: Florian Frank, et al.
Published: (2021-02-01)

Hydrogen storage by earth-abundant metals, synthesis and characterization of Al3FeH3.9
by: Hiroyuki Saitoh, et al.
Published: (2021-10-01)

Features of the High-Temperature Structural Evolution of GeTe Thermoelectric Probed by Neutron and Synchrotron Powder Diffraction
by: Javier Gainza, et al.
Published: (2019-12-01)

Crystal structure of trirubidium citrate from laboratory X-ray powder diffraction data and DFT comparison
by: Alagappa Rammohan, et al.
Published: (2017-02-01)

Crystal structure of dicesium hydrogen citrate from laboratory single-crystal and powder X-ray diffraction data and DFT comparison
by: Alagappa Rammohan, et al.
Published: (2017-02-01)

Structural Characterization and Comparison of Monovalent Cation-Exchanged Zeolite-W
by: Donghoon Seoung, et al.
Published: (2020-08-01)

The Influence of Heat Treatment Time and Temperature on the Physical Properties of Assab-Corax Steel
by: A.K. Jahja, et al.
Published: (2005-07-01)

CrVMoO7: MICROWAVE SYNTHESIS AND STRUCTURAL CHARACTERIZATION
by: Gülşah Çelik Gül
Published: (2018-01-01)

Cannot write session to /tmp/vufind_sessions/sess_je47jskekjm59ppnmilrr9rqsb