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Title: Crystal structure of guggulsterone Z

Abstract

The crystal structure of the title compound (4,17(20)-trans-pregnadiene-3,16-dione, C{sub 21}H{sub 28}O{sub 2}) has been determined by direct methods using single-crystal X-ray diffraction data. The compound crystallizes into the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1} with the unit cell parameters a = 7.908(2) A, b = 13.611(3) A, c = 16.309(4) A, and Z = 4. The structure has been refined to R = 0.058 for 3667 observed reflections. The bond distances and angles are in good agreement with guggulsterone E and other related steroid molecules. Ring A exists in the distorted sofa conformation, while rings B and C adopt the distorted chair conformation. Five-membered ring D is intermediate between the half-chair and envelope conformations. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C(8)-C(9) and C(13)-C(14) bonds, respectively. The steroid nucleus has a small twist, as shown by the C(19)-C(10)...C(13)-C(18) pseudo-torsion angle of 7.2{sup o}. The crystal structure is stabilized by intra-and intermolecular C-H...O hydrogen bonds.

Authors:
;  [1]; ;  [2]
  1. University of Jammu, Post Graduate Department of Physics (India)
  2. Regional Research Laboratory (India)
Publication Date:
OSTI Identifier:
21091497
Resource Type:
Journal Article
Resource Relation:
Journal Name: Crystallography Reports; Journal Volume: 51; Journal Issue: 2; Other Information: DOI: 10.1134/S106377450602012X; Copyright (c) 2006 Nauka/Interperiodica; Article Copyright (c) 2006 Pleiades Publishing, Inc; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BOND LENGTHS; MONOCRYSTALS; ORTHORHOMBIC LATTICES; SPACE GROUPS; STEROIDS; X-RAY DIFFRACTION

Citation Formats

Gupta, V. K., E-mail: vivek_gupta2k2@hotmail.com, Bandhoria, P., Gupta, B. D., and Gupta, K. K. Crystal structure of guggulsterone Z. United States: N. p., 2006. Web. doi:10.1134/S106377450602012X.
Gupta, V. K., E-mail: vivek_gupta2k2@hotmail.com, Bandhoria, P., Gupta, B. D., & Gupta, K. K. Crystal structure of guggulsterone Z. United States. doi:10.1134/S106377450602012X.
Gupta, V. K., E-mail: vivek_gupta2k2@hotmail.com, Bandhoria, P., Gupta, B. D., and Gupta, K. K. 2006. "Crystal structure of guggulsterone Z". United States. doi:10.1134/S106377450602012X.
@article{osti_21091497,
title = {Crystal structure of guggulsterone Z},
author = {Gupta, V. K., E-mail: vivek_gupta2k2@hotmail.com and Bandhoria, P. and Gupta, B. D. and Gupta, K. K.},
abstractNote = {The crystal structure of the title compound (4,17(20)-trans-pregnadiene-3,16-dione, C{sub 21}H{sub 28}O{sub 2}) has been determined by direct methods using single-crystal X-ray diffraction data. The compound crystallizes into the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1} with the unit cell parameters a = 7.908(2) A, b = 13.611(3) A, c = 16.309(4) A, and Z = 4. The structure has been refined to R = 0.058 for 3667 observed reflections. The bond distances and angles are in good agreement with guggulsterone E and other related steroid molecules. Ring A exists in the distorted sofa conformation, while rings B and C adopt the distorted chair conformation. Five-membered ring D is intermediate between the half-chair and envelope conformations. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C(8)-C(9) and C(13)-C(14) bonds, respectively. The steroid nucleus has a small twist, as shown by the C(19)-C(10)...C(13)-C(18) pseudo-torsion angle of 7.2{sup o}. The crystal structure is stabilized by intra-and intermolecular C-H...O hydrogen bonds.},
doi = {10.1134/S106377450602012X},
journal = {Crystallography Reports},
number = 2,
volume = 51,
place = {United States},
year = 2006,
month = 3
}
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