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2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate
In the title compound, C(20)H(22)N(5)O(+)·Br(−)·C(2)H(6)O, the tetrahydropyrimidine ring of the bicyclic cation adopts a half-chair conformation with an equatorial orientation of the phenyl and methyl substituents. The amino group is nearly coplanar with the 1,2,4-triazole ring [interplanar angle...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3790443/ https://www.ncbi.nlm.nih.gov/pubmed/24098262 http://dx.doi.org/10.1107/S1600536813025853 |
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author | Chernyshev, Victor M. Pyatakov, Dmitriy A. Suponitsky, Kyrill Yu. |
author_facet | Chernyshev, Victor M. Pyatakov, Dmitriy A. Suponitsky, Kyrill Yu. |
author_sort | Chernyshev, Victor M. |
collection | PubMed |
description | In the title compound, C(20)H(22)N(5)O(+)·Br(−)·C(2)H(6)O, the tetrahydropyrimidine ring of the bicyclic cation adopts a half-chair conformation with an equatorial orientation of the phenyl and methyl substituents. The amino group is nearly coplanar with the 1,2,4-triazole ring [interplanar angle = 4.08 (8)°] and has a slightly pyramidal configuration. The mean planes of the triazole ring and the benzene ring of the phenacyl group form a dihedral angle of 88.58 (7)°. In the crystal, N—H⋯Br, N—H⋯O and O—H⋯Br hydrogen bonds link the cations, anions and ethanol molecules into layers parallel to the bc plane. |
format | Online Article Text |
id | pubmed-3790443 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-37904432013-10-04 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate Chernyshev, Victor M. Pyatakov, Dmitriy A. Suponitsky, Kyrill Yu. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(20)H(22)N(5)O(+)·Br(−)·C(2)H(6)O, the tetrahydropyrimidine ring of the bicyclic cation adopts a half-chair conformation with an equatorial orientation of the phenyl and methyl substituents. The amino group is nearly coplanar with the 1,2,4-triazole ring [interplanar angle = 4.08 (8)°] and has a slightly pyramidal configuration. The mean planes of the triazole ring and the benzene ring of the phenacyl group form a dihedral angle of 88.58 (7)°. In the crystal, N—H⋯Br, N—H⋯O and O—H⋯Br hydrogen bonds link the cations, anions and ethanol molecules into layers parallel to the bc plane. International Union of Crystallography 2013-09-25 /pmc/articles/PMC3790443/ /pubmed/24098262 http://dx.doi.org/10.1107/S1600536813025853 Text en © Chernyshev et al. 2013 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 Chernyshev, Victor M. Pyatakov, Dmitriy A. Suponitsky, Kyrill Yu. 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate |
title | 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate |
title_full | 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate |
title_fullStr | 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate |
title_full_unstemmed | 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate |
title_short | 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate |
title_sort | 2-amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3h-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3790443/ https://www.ncbi.nlm.nih.gov/pubmed/24098262 http://dx.doi.org/10.1107/S1600536813025853 |
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