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3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one

In the title compound, C(28)H(32)O(2), the oxanone ring adopts distorted half-boat conformation with the following Cremer and Pople puckering parameters: Q = 0.619 (2) Å, θ = 0.75 (19) and ϕ = 172 (13)°. The dihedral angle betwen two benzene rings is 21.32 (7)°. The adamantane unit consists of three...

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Detalles Bibliográficos
Autores principales: Babjaková, Eva, Nečas, Marek, Vícha, Robert
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969547/
https://www.ncbi.nlm.nih.gov/pubmed/21583062
http://dx.doi.org/10.1107/S1600536809015888
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author Babjaková, Eva
Nečas, Marek
Vícha, Robert
author_facet Babjaková, Eva
Nečas, Marek
Vícha, Robert
author_sort Babjaková, Eva
collection PubMed
description In the title compound, C(28)H(32)O(2), the oxanone ring adopts distorted half-boat conformation with the following Cremer and Pople puckering parameters: Q = 0.619 (2) Å, θ = 0.75 (19) and ϕ = 172 (13)°. The dihedral angle betwen two benzene rings is 21.32 (7)°. The adamantane unit consists of three fused cyclo­hexane rings in classical chair conformations, with absolute values of C—C—C—C torsion angles in the range 57.5 (2)–60.9 (2)°. Weak inter­actions of the type C—H⋯O link mol­ecules of each enanti­omer into chains parallel to the b axis and lying about inversion centers. The crystal packing is also stabilized by inter­molecular π-π stacking inter­actions [centroid–centroid distance of 3.8566 (11) Å].
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spelling pubmed-29695472010-12-30 3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one Babjaková, Eva Nečas, Marek Vícha, Robert Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(28)H(32)O(2), the oxanone ring adopts distorted half-boat conformation with the following Cremer and Pople puckering parameters: Q = 0.619 (2) Å, θ = 0.75 (19) and ϕ = 172 (13)°. The dihedral angle betwen two benzene rings is 21.32 (7)°. The adamantane unit consists of three fused cyclo­hexane rings in classical chair conformations, with absolute values of C—C—C—C torsion angles in the range 57.5 (2)–60.9 (2)°. Weak inter­actions of the type C—H⋯O link mol­ecules of each enanti­omer into chains parallel to the b axis and lying about inversion centers. The crystal packing is also stabilized by inter­molecular π-π stacking inter­actions [centroid–centroid distance of 3.8566 (11) Å]. International Union of Crystallography 2009-05-07 /pmc/articles/PMC2969547/ /pubmed/21583062 http://dx.doi.org/10.1107/S1600536809015888 Text en © Babjaková et al. 2009 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
Babjaková, Eva
Nečas, Marek
Vícha, Robert
3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one
title 3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one
title_full 3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one
title_fullStr 3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one
title_full_unstemmed 3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one
title_short 3-(1-Adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one
title_sort 3-(1-adamant­yl)-6-methyl-3-(3-methyl­benz­yl)isochroman-1-one
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969547/
https://www.ncbi.nlm.nih.gov/pubmed/21583062
http://dx.doi.org/10.1107/S1600536809015888
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