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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...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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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]. |
format | Text |
id | pubmed-2969547 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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