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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...

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Detalles Bibliográficos
Autores principales: Piccialli, Vincenzo, Oliviero, Giorgia, Borbone, Nicola, Centore, Roberto, Tuzi, Angela
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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.
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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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