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2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone

The structure of the title compound, C(27)H(32)ClN(5)O, consists of two crystallographically independent conformers differing slightly in all geometric parameters. Both contain nearly planar purine and benzene ring systems [maximum deviations of 0.046 (3) and 0.005 (2) Å, respectively], the dihedral...

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Detalles Bibliográficos
Autores principales: Rouchal, Michal, Nečas, Marek, de Carvalho, Fabiana Pires, Vícha, Robert
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2968337/
https://www.ncbi.nlm.nih.gov/pubmed/21581908
http://dx.doi.org/10.1107/S160053680900052X
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author Rouchal, Michal
Nečas, Marek
de Carvalho, Fabiana Pires
Vícha, Robert
author_facet Rouchal, Michal
Nečas, Marek
de Carvalho, Fabiana Pires
Vícha, Robert
author_sort Rouchal, Michal
collection PubMed
description The structure of the title compound, C(27)H(32)ClN(5)O, consists of two crystallographically independent conformers differing slightly in all geometric parameters. Both contain nearly planar purine and benzene ring systems [maximum deviations of 0.046 (3) and 0.005 (2) Å, respectively], the dihedral angles between them being 76.44 (6) and 82.39 (6)°, and an adamantane cage consisting of three fused cyclo­hexane rings in almost ideal chair conformations, with C—C—C angles in the range 108.7 (2)–110.6 (2)°. The carbonyl plane and the benzene ring are almost coplanar [dihedral angles of 6.43 (9) and 0.64 (8)° in the two conformers]. The crystal structure is stabilized by inter­molecular N—H⋯N inter­actions that link adjacent mol­ecules into dimers and by some non-bonding contacts of the C—H⋯Cl type.
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spelling pubmed-29683372010-12-30 2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone Rouchal, Michal Nečas, Marek de Carvalho, Fabiana Pires Vícha, Robert Acta Crystallogr Sect E Struct Rep Online Organic Papers The structure of the title compound, C(27)H(32)ClN(5)O, consists of two crystallographically independent conformers differing slightly in all geometric parameters. Both contain nearly planar purine and benzene ring systems [maximum deviations of 0.046 (3) and 0.005 (2) Å, respectively], the dihedral angles between them being 76.44 (6) and 82.39 (6)°, and an adamantane cage consisting of three fused cyclo­hexane rings in almost ideal chair conformations, with C—C—C angles in the range 108.7 (2)–110.6 (2)°. The carbonyl plane and the benzene ring are almost coplanar [dihedral angles of 6.43 (9) and 0.64 (8)° in the two conformers]. The crystal structure is stabilized by inter­molecular N—H⋯N inter­actions that link adjacent mol­ecules into dimers and by some non-bonding contacts of the C—H⋯Cl type. International Union of Crystallography 2009-01-14 /pmc/articles/PMC2968337/ /pubmed/21581908 http://dx.doi.org/10.1107/S160053680900052X Text en © Rouchal 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
Rouchal, Michal
Nečas, Marek
de Carvalho, Fabiana Pires
Vícha, Robert
2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone
title 2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone
title_full 2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone
title_fullStr 2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone
title_full_unstemmed 2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone
title_short 2-(1-Adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino­meth­yl]phen­yl}ethanone
title_sort 2-(1-adamant­yl)-1-{4-[(2-chloro-9-isopropyl-9h-purin-6-yl)amino­meth­yl]phen­yl}ethanone
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2968337/
https://www.ncbi.nlm.nih.gov/pubmed/21581908
http://dx.doi.org/10.1107/S160053680900052X
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