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3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate
The title compound, C(31)H(48)O(7)·0.04CH(3)COOH, is a polyoxygenated steroid obtained by selective chemical oxidation of 7-dehydrocholesteryl acetate. The asymmetric unit comprises three molecules of the steroid (Z′ = 3) and a molecule of acetic acid which has occupancy factor 0.131 (5). The g...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685037/ https://www.ncbi.nlm.nih.gov/pubmed/23795056 http://dx.doi.org/10.1107/S1600536813012646 |
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author | Piccialli, Vincenzo Oliviero, Giorgia Borbone, Nicola Centore, Roberto Tuzi, Angela |
author_facet | Piccialli, Vincenzo Oliviero, Giorgia Borbone, Nicola Centore, Roberto Tuzi, Angela |
author_sort | Piccialli, Vincenzo |
collection | PubMed |
description | The title compound, C(31)H(48)O(7)·0.04CH(3)COOH, is a polyoxygenated steroid obtained by selective chemical oxidation of 7-dehydrocholesteryl acetate. The asymmetric unit comprises three molecules of the steroid (Z′ = 3) and a molecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent molecules do not reveal significant differences. In one molecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three molecules reveal different hydrogen-bonding patterns. Each of them is involved in an intramolecular S(6) hydrogen-bonding motif, involving hydroxy groups as donor and acceptor. In the crystal, two independent molecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R (2) (2)(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent molecules. |
format | Online Article Text |
id | pubmed-3685037 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-36850372013-06-21 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate Piccialli, Vincenzo Oliviero, Giorgia Borbone, Nicola Centore, Roberto Tuzi, Angela Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(31)H(48)O(7)·0.04CH(3)COOH, is a polyoxygenated steroid obtained by selective chemical oxidation of 7-dehydrocholesteryl acetate. The asymmetric unit comprises three molecules of the steroid (Z′ = 3) and a molecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent molecules do not reveal significant differences. In one molecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three molecules reveal different hydrogen-bonding patterns. Each of them is involved in an intramolecular S(6) hydrogen-bonding motif, involving hydroxy groups as donor and acceptor. In the crystal, two independent molecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R (2) (2)(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent molecules. International Union of Crystallography 2013-05-11 /pmc/articles/PMC3685037/ /pubmed/23795056 http://dx.doi.org/10.1107/S1600536813012646 Text en © Piccialli et al. 2013 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 Piccialli, Vincenzo Oliviero, Giorgia Borbone, Nicola Centore, Roberto Tuzi, Angela 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate |
title | 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate |
title_full | 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate |
title_fullStr | 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate |
title_full_unstemmed | 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate |
title_short | 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate |
title_sort | 3β,6β-diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685037/ https://www.ncbi.nlm.nih.gov/pubmed/23795056 http://dx.doi.org/10.1107/S1600536813012646 |
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