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Koetjapic acid chloro­form hemisolvate

The asymmetric unit of the title compound, C(30)H(46)O(4)·0.5CHCl(3), consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxy­ethyl)-3,4b,7,10b,12a-penta­methyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexa­deca­hydro­chrysene-3-carboxylic acid]...

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Autores principales: Nassar, Z. D., Aisha, A. F. A., Majid, A. M. S. Abdul, Yeap, Chin Sing, Fun, Hoong-Kun
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979496/
https://www.ncbi.nlm.nih.gov/pubmed/21579398
http://dx.doi.org/10.1107/S1600536810016430
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author Nassar, Z. D.
Aisha, A. F. A.
Majid, A. M. S. Abdul
Yeap, Chin Sing
Fun, Hoong-Kun
author_facet Nassar, Z. D.
Aisha, A. F. A.
Majid, A. M. S. Abdul
Yeap, Chin Sing
Fun, Hoong-Kun
author_sort Nassar, Z. D.
collection PubMed
description The asymmetric unit of the title compound, C(30)H(46)O(4)·0.5CHCl(3), consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxy­ethyl)-3,4b,7,10b,12a-penta­methyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexa­deca­hydro­chrysene-3-carboxylic acid] mol­ecule and one half-mol­ecule of chloro­form solvent, which is disordered about a twofold rotation axis. The symmetry-independent component is further disordered over two sites, with occupancies of 0.30 and 0.20. The koetjapic acid contains a fused four-ring system, A/B/C/D. The A/B, B/C and C/D junctions adopt E/trans/cis configurations, respectively. The conformation of ring A is inter­mediate between envelope and half-chair and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations. A weak intra­molecular C—H⋯O hydrogen bond is observed. The koetjapic acid mol­ecules are linked into dimers by two pairs of inter­molecular O—H⋯O hydrogen bonds. The dimers are stacked along the c axis.
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spelling pubmed-29794962010-12-30 Koetjapic acid chloro­form hemisolvate Nassar, Z. D. Aisha, A. F. A. Majid, A. M. S. Abdul Yeap, Chin Sing Fun, Hoong-Kun Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, C(30)H(46)O(4)·0.5CHCl(3), consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxy­ethyl)-3,4b,7,10b,12a-penta­methyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexa­deca­hydro­chrysene-3-carboxylic acid] mol­ecule and one half-mol­ecule of chloro­form solvent, which is disordered about a twofold rotation axis. The symmetry-independent component is further disordered over two sites, with occupancies of 0.30 and 0.20. The koetjapic acid contains a fused four-ring system, A/B/C/D. The A/B, B/C and C/D junctions adopt E/trans/cis configurations, respectively. The conformation of ring A is inter­mediate between envelope and half-chair and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations. A weak intra­molecular C—H⋯O hydrogen bond is observed. The koetjapic acid mol­ecules are linked into dimers by two pairs of inter­molecular O—H⋯O hydrogen bonds. The dimers are stacked along the c axis. International Union of Crystallography 2010-05-08 /pmc/articles/PMC2979496/ /pubmed/21579398 http://dx.doi.org/10.1107/S1600536810016430 Text en © Nassar et al. 2010 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
Nassar, Z. D.
Aisha, A. F. A.
Majid, A. M. S. Abdul
Yeap, Chin Sing
Fun, Hoong-Kun
Koetjapic acid chloro­form hemisolvate
title Koetjapic acid chloro­form hemisolvate
title_full Koetjapic acid chloro­form hemisolvate
title_fullStr Koetjapic acid chloro­form hemisolvate
title_full_unstemmed Koetjapic acid chloro­form hemisolvate
title_short Koetjapic acid chloro­form hemisolvate
title_sort koetjapic acid chloro­form hemisolvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979496/
https://www.ncbi.nlm.nih.gov/pubmed/21579398
http://dx.doi.org/10.1107/S1600536810016430
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