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Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate
In the structure of the title compound, C(30)H(40)O(6)S, the cyclohexene and heterocyclic rings are linked by a double bond. The cyclohexene ring has a half-chair conformation (the methylene group adjacent to the hydroxy substituent lies above the remaining atoms) and the hydroxy and ethoxy gr...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719990/ https://www.ncbi.nlm.nih.gov/pubmed/26870509 http://dx.doi.org/10.1107/S2056989015024044 |
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author | Gul, Waseem Galal, Ahmed ElSohly, Mahmoud A. Carvalho, Paulo |
author_facet | Gul, Waseem Galal, Ahmed ElSohly, Mahmoud A. Carvalho, Paulo |
author_sort | Gul, Waseem |
collection | PubMed |
description | In the structure of the title compound, C(30)H(40)O(6)S, the cyclohexene and heterocyclic rings are linked by a double bond. The cyclohexene ring has a half-chair conformation (the methylene group adjacent to the hydroxy substituent lies above the remaining atoms) and the hydroxy and ethoxy groups have equatorial and bisectional dispositions, respectively. The heterocyclic ring has an envelope conformation (with the CMe(2) C atom being the flap). The dihedral angle between the aromatic rings is 53.88 (10)°. A long intramolecular C—H⋯S interaction is noted. In the molecular packing, hydroxy-O—H⋯O(sulfonate) hydrogen bonds lead to a helical chain along [010]. Connections between chains are of the type methyl-C—H⋯O(sulfonate) and lead to supramolecular layers that lie parallel to (001). The studied crystal was an inversion twin. |
format | Online Article Text |
id | pubmed-4719990 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-47199902016-02-11 Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate Gul, Waseem Galal, Ahmed ElSohly, Mahmoud A. Carvalho, Paulo Acta Crystallogr E Crystallogr Commun Data Reports In the structure of the title compound, C(30)H(40)O(6)S, the cyclohexene and heterocyclic rings are linked by a double bond. The cyclohexene ring has a half-chair conformation (the methylene group adjacent to the hydroxy substituent lies above the remaining atoms) and the hydroxy and ethoxy groups have equatorial and bisectional dispositions, respectively. The heterocyclic ring has an envelope conformation (with the CMe(2) C atom being the flap). The dihedral angle between the aromatic rings is 53.88 (10)°. A long intramolecular C—H⋯S interaction is noted. In the molecular packing, hydroxy-O—H⋯O(sulfonate) hydrogen bonds lead to a helical chain along [010]. Connections between chains are of the type methyl-C—H⋯O(sulfonate) and lead to supramolecular layers that lie parallel to (001). The studied crystal was an inversion twin. International Union of Crystallography 2015-12-24 /pmc/articles/PMC4719990/ /pubmed/26870509 http://dx.doi.org/10.1107/S2056989015024044 Text en © Gul et al. 2015 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 | Data Reports Gul, Waseem Galal, Ahmed ElSohly, Mahmoud A. Carvalho, Paulo Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate |
title | Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate |
title_full | Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate |
title_fullStr | Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate |
title_full_unstemmed | Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate |
title_short | Crystal structure of (9S,10S)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl 4-methylbenzenesulfonate |
title_sort | crystal structure of (9s,10s)-10-ethoxy-9-hydroxy-6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydro-6h-benzo[c]chromen-1-yl 4-methylbenzenesulfonate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719990/ https://www.ncbi.nlm.nih.gov/pubmed/26870509 http://dx.doi.org/10.1107/S2056989015024044 |
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