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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...
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/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. |
format | Text |
id | pubmed-2968337 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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