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Pallidol hexaacetate ethyl acetate monosolvate
The entire molecule of pallidol hexaacetate {systematic name: (±)-(4bR,5R,9bR,10R)-5,10-bis[4-(acetyloxy)phenyl]-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrayl tetraacetate} is completed by the application of twofold rotational symmetry in the title ethyl acetate solvate, C(40)H(3...
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/PMC3770417/ https://www.ncbi.nlm.nih.gov/pubmed/24046702 http://dx.doi.org/10.1107/S160053681301708X |
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author | Mao, Qinyong Taylor, Dennis K. Ng, Seik Weng Tiekink, Edward R. T. |
author_facet | Mao, Qinyong Taylor, Dennis K. Ng, Seik Weng Tiekink, Edward R. T. |
author_sort | Mao, Qinyong |
collection | PubMed |
description | The entire molecule of pallidol hexaacetate {systematic name: (±)-(4bR,5R,9bR,10R)-5,10-bis[4-(acetyloxy)phenyl]-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrayl tetraacetate} is completed by the application of twofold rotational symmetry in the title ethyl acetate solvate, C(40)H(34)O(12)·C(4)H(8)O(2). The ethyl acetate molecule was highly disordered and was treated with the SQUEEZE routine [Spek (2009 ▶). Acta Cryst. D65, 148–155]; the crystallographic data take into account the presence of the solvent. In pallidol hexaacetate, the dihedral angle between the fused five-membered rings (r.m.s. deviation = 0.100 Å) is 54.73 (6)°, indicating a significant fold in the molecule. Significant twists between residues are also evident as seen in the dihedral angle of 80.70 (5)° between the five-membered ring and the pendent benzene ring to which it is attached. Similarly, the acetate residues are twisted with respect to the benzene ring to which they are attached [C—O(carboxy)—C—C torsion angles = −70.24 (14), −114.43 (10) and −72.54 (13)°]. In the crystal, a three-dimensional architecture is sustained by C—H⋯O interactions which encompass channels in which the disordered ethyl acetate molecules reside. |
format | Online Article Text |
id | pubmed-3770417 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-37704172013-09-17 Pallidol hexaacetate ethyl acetate monosolvate Mao, Qinyong Taylor, Dennis K. Ng, Seik Weng Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers The entire molecule of pallidol hexaacetate {systematic name: (±)-(4bR,5R,9bR,10R)-5,10-bis[4-(acetyloxy)phenyl]-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrayl tetraacetate} is completed by the application of twofold rotational symmetry in the title ethyl acetate solvate, C(40)H(34)O(12)·C(4)H(8)O(2). The ethyl acetate molecule was highly disordered and was treated with the SQUEEZE routine [Spek (2009 ▶). Acta Cryst. D65, 148–155]; the crystallographic data take into account the presence of the solvent. In pallidol hexaacetate, the dihedral angle between the fused five-membered rings (r.m.s. deviation = 0.100 Å) is 54.73 (6)°, indicating a significant fold in the molecule. Significant twists between residues are also evident as seen in the dihedral angle of 80.70 (5)° between the five-membered ring and the pendent benzene ring to which it is attached. Similarly, the acetate residues are twisted with respect to the benzene ring to which they are attached [C—O(carboxy)—C—C torsion angles = −70.24 (14), −114.43 (10) and −72.54 (13)°]. In the crystal, a three-dimensional architecture is sustained by C—H⋯O interactions which encompass channels in which the disordered ethyl acetate molecules reside. International Union of Crystallography 2013-06-26 /pmc/articles/PMC3770417/ /pubmed/24046702 http://dx.doi.org/10.1107/S160053681301708X Text en © Mao 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 Mao, Qinyong Taylor, Dennis K. Ng, Seik Weng Tiekink, Edward R. T. Pallidol hexaacetate ethyl acetate monosolvate |
title | Pallidol hexaacetate ethyl acetate monosolvate |
title_full | Pallidol hexaacetate ethyl acetate monosolvate |
title_fullStr | Pallidol hexaacetate ethyl acetate monosolvate |
title_full_unstemmed | Pallidol hexaacetate ethyl acetate monosolvate |
title_short | Pallidol hexaacetate ethyl acetate monosolvate |
title_sort | pallidol hexaacetate ethyl acetate monosolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3770417/ https://www.ncbi.nlm.nih.gov/pubmed/24046702 http://dx.doi.org/10.1107/S160053681301708X |
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