(±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile

The anti-inflammatory and cytoprotective tricyclic title compound, C(21)H(18)N(2)O(2), also known as TBE-31, crystallizes with two nearly superimposable mol­ecules in the asymmetric unit. In both mol­ecules, the three ring systems conform to an envelope–chair–planar arrangement. The central ring, in...

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Detalles Bibliográficos
Autores principales: Zheng, Suqing, Resch, Daniel, Honda, Tadashi, Jasinski, Jerry P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3515197/
https://www.ncbi.nlm.nih.gov/pubmed/23284424
http://dx.doi.org/10.1107/S1600536812041244
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author Zheng, Suqing
Resch, Daniel
Honda, Tadashi
Jasinski, Jerry P.
author_facet Zheng, Suqing
Resch, Daniel
Honda, Tadashi
Jasinski, Jerry P.
author_sort Zheng, Suqing
collection PubMed
description The anti-inflammatory and cytoprotective tricyclic title compound, C(21)H(18)N(2)O(2), also known as TBE-31, crystallizes with two nearly superimposable mol­ecules in the asymmetric unit. In both mol­ecules, the three ring systems conform to an envelope–chair–planar arrangement. The central ring, in a cyclohexane chair conformation, contains an axial ethynyl group that bends slightly off from a nearby axial methyl group because of the 1,3-diaxial repulsion between the two groups. In the crystal, weak C—H⋯N and C—H⋯O inter­actions form chains along [001].
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spelling pubmed-35151972013-01-02 (±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile Zheng, Suqing Resch, Daniel Honda, Tadashi Jasinski, Jerry P. Acta Crystallogr Sect E Struct Rep Online Organic Papers The anti-inflammatory and cytoprotective tricyclic title compound, C(21)H(18)N(2)O(2), also known as TBE-31, crystallizes with two nearly superimposable mol­ecules in the asymmetric unit. In both mol­ecules, the three ring systems conform to an envelope–chair–planar arrangement. The central ring, in a cyclohexane chair conformation, contains an axial ethynyl group that bends slightly off from a nearby axial methyl group because of the 1,3-diaxial repulsion between the two groups. In the crystal, weak C—H⋯N and C—H⋯O inter­actions form chains along [001]. International Union of Crystallography 2012-10-10 /pmc/articles/PMC3515197/ /pubmed/23284424 http://dx.doi.org/10.1107/S1600536812041244 Text en © Zheng et al. 2012 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
Zheng, Suqing
Resch, Daniel
Honda, Tadashi
Jasinski, Jerry P.
(±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile
title (±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile
title_full (±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile
title_fullStr (±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile
title_full_unstemmed (±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile
title_short (±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile
title_sort (±)-(4bs,8ar,10as)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa­hydro­phenanthrene-2,6-dicarbonitrile
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3515197/
https://www.ncbi.nlm.nih.gov/pubmed/23284424
http://dx.doi.org/10.1107/S1600536812041244
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AT jasinskijerryp 4bs8ar10as10aethynyl4b88trimethyl37dioxo34b788a91010aoctahydrophenanthrene26dicarbonitrile

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