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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...

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Autores principales: Ketuly, Kamal Aziz, Hadi, A. Hamid A., Ng, Seik Weng, Tiekink, Edward R. T.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
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.
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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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