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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...

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Autores principales: Venugopala, K. N., Nayak, Susanta K., Odhav, Bharti
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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.
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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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