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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]...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2010
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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. |
format | Text |
id | pubmed-2979496 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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