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2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride
In the title molecular salt, C(19)H(18)BrClN(3)O(2) (+)·Cl(−), the dihedral angles between the pyrimidine ring and the chlorobenzene and bromobenzene rings are 72.4 (2) and 45.5 (2)°, respectively. The dihedral angle between the chlorobenzene and bromobenzene rings is 27.5 (2)°. The conformation of...
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/PMC3629576/ https://www.ncbi.nlm.nih.gov/pubmed/23634063 http://dx.doi.org/10.1107/S1600536813006296 |
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author | Venugopala, K. N. Nayak, Susanta K. Odhav, Bharti |
author_facet | Venugopala, K. N. Nayak, Susanta K. Odhav, Bharti |
author_sort | Venugopala, K. N. |
collection | PubMed |
description | In the title molecular salt, C(19)H(18)BrClN(3)O(2) (+)·Cl(−), the dihedral angles between the pyrimidine ring and the chlorobenzene and bromobenzene rings are 72.4 (2) and 45.5 (2)°, respectively. The dihedral angle between the chlorobenzene and bromobenzene rings is 27.5 (2)°. The conformation of the molecule is stabilized by an intramolecular C—H⋯O interaction. In the crystal, the anion and cation are linked by an N—H⋯Cl hydrogen bond. Pairs of weak C—H⋯O and C—H⋯Cl hydrogen bonds form inversion dimers. Further N—H⋯Cl hydrogen bonds form R (2) (1)(6) motifs and link the dimers into chains along [101]. Br⋯Cl short contacts [3.482 (2) Å] interlink the hydrogen-bonded chains along the b-axis direction. |
format | Online Article Text |
id | pubmed-3629576 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-36295762013-04-30 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride Venugopala, K. N. Nayak, Susanta K. Odhav, Bharti Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title molecular salt, C(19)H(18)BrClN(3)O(2) (+)·Cl(−), the dihedral angles between the pyrimidine ring and the chlorobenzene and bromobenzene rings are 72.4 (2) and 45.5 (2)°, respectively. The dihedral angle between the chlorobenzene and bromobenzene rings is 27.5 (2)°. The conformation of the molecule is stabilized by an intramolecular C—H⋯O interaction. In the crystal, the anion and cation are linked by an N—H⋯Cl hydrogen bond. Pairs of weak C—H⋯O and C—H⋯Cl hydrogen bonds form inversion dimers. Further N—H⋯Cl hydrogen bonds form R (2) (1)(6) motifs and link the dimers into chains along [101]. Br⋯Cl short contacts [3.482 (2) Å] interlink the hydrogen-bonded chains along the b-axis direction. International Union of Crystallography 2013-03-09 /pmc/articles/PMC3629576/ /pubmed/23634063 http://dx.doi.org/10.1107/S1600536813006296 Text en © Venugopala 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 Venugopala, K. N. Nayak, Susanta K. Odhav, Bharti 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
title | 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
title_full | 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
title_fullStr | 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
title_full_unstemmed | 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
title_short | 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
title_sort | 2-(4-bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3629576/ https://www.ncbi.nlm.nih.gov/pubmed/23634063 http://dx.doi.org/10.1107/S1600536813006296 |
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