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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...

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Autores principales: Mao, Qinyong, Taylor, Dennis K., Ng, Seik Weng, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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.
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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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