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17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1)
Three independent molecules of the title estrone derivative and a molecule of methanol comprise the asymmetric unit of the title compound [systematic name: 13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol–methanol (3/1)], 3C(18)H(24)O·CH(3)OH. Two of the estrone mol...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3089339/ https://www.ncbi.nlm.nih.gov/pubmed/21754468 http://dx.doi.org/10.1107/S1600536811013651 |
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author | Ketuly, Kamal Aziz Hadi, A. Hamid A. Ng, Seik Weng Tiekink, Edward R. T. |
author_facet | Ketuly, Kamal Aziz Hadi, A. Hamid A. Ng, Seik Weng Tiekink, Edward R. T. |
author_sort | Ketuly, Kamal Aziz |
collection | PubMed |
description | Three independent molecules of the title estrone derivative and a molecule of methanol comprise the asymmetric unit of the title compound [systematic name: 13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol–methanol (3/1)], 3C(18)H(24)O·CH(3)OH. Two of the estrone molecules exhibit 50:50 disorder (one displays whole-molecule disorder and the other partial disorder in the fused five- and six-membered rings) so that five (partial) molecular conformations are discernable. The conformation of the six-membered ring abutting the aromatic ring is close to a half-chair in all five components. The conformation of the six-membered ring fused to the five-membered ring is based on a chair with varying degrees of distortion ranging from minor to significant. Two distinct conformations are found for the five-membered ring: in four molecules, the five-membered ring is twisted about the bond linking it to the six-membered ring, and in the other, the five-membered ring is an envelope with the quaternary C atom being the flap atom. The crystal packing features O—H⋯O hydrogen bonding whereby the four molecules comprising the asymmetric unit are linked into a supramolecular chain along the b axis. |
format | Text |
id | pubmed-3089339 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30893392011-07-13 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) Ketuly, Kamal Aziz Hadi, A. Hamid A. Ng, Seik Weng Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers Three independent molecules of the title estrone derivative and a molecule of methanol comprise the asymmetric unit of the title compound [systematic name: 13-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol–methanol (3/1)], 3C(18)H(24)O·CH(3)OH. Two of the estrone molecules exhibit 50:50 disorder (one displays whole-molecule disorder and the other partial disorder in the fused five- and six-membered rings) so that five (partial) molecular conformations are discernable. The conformation of the six-membered ring abutting the aromatic ring is close to a half-chair in all five components. The conformation of the six-membered ring fused to the five-membered ring is based on a chair with varying degrees of distortion ranging from minor to significant. Two distinct conformations are found for the five-membered ring: in four molecules, the five-membered ring is twisted about the bond linking it to the six-membered ring, and in the other, the five-membered ring is an envelope with the quaternary C atom being the flap atom. The crystal packing features O—H⋯O hydrogen bonding whereby the four molecules comprising the asymmetric unit are linked into a supramolecular chain along the b axis. International Union of Crystallography 2011-04-16 /pmc/articles/PMC3089339/ /pubmed/21754468 http://dx.doi.org/10.1107/S1600536811013651 Text en © Ketuly et al. 2011 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Ketuly, Kamal Aziz Hadi, A. Hamid A. Ng, Seik Weng Tiekink, Edward R. T. 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) |
title | 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) |
title_full | 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) |
title_fullStr | 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) |
title_full_unstemmed | 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) |
title_short | 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) |
title_sort | 17-deoxoestrone [estra-1,3,5(10)-trien-3-ol]–methanol (3/1) |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3089339/ https://www.ncbi.nlm.nih.gov/pubmed/21754468 http://dx.doi.org/10.1107/S1600536811013651 |
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