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5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)

The asymmetric unit of the title compound, 2C(13)H(14)N(2)O(3)·C(3)H(10)NO(3) (+)·Cl(−), contains two independent mol­ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris­(hy­droxy­meth­yl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair c...

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Detalles Bibliográficos
Autores principales: Huq, C. A. M. A., Fouzia, S., NizamMohideen, M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3885040/
https://www.ncbi.nlm.nih.gov/pubmed/24454216
http://dx.doi.org/10.1107/S1600536813030559
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author Huq, C. A. M. A.
Fouzia, S.
NizamMohideen, M.
author_facet Huq, C. A. M. A.
Fouzia, S.
NizamMohideen, M.
author_sort Huq, C. A. M. A.
collection PubMed
description The asymmetric unit of the title compound, 2C(13)H(14)N(2)O(3)·C(3)H(10)NO(3) (+)·Cl(−), contains two independent mol­ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris­(hy­droxy­meth­yl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.2 (3)° in mol­ecule A and 85.7 (2)° in mol­ecule B. In the crystal, the pyrimidine derivatives are connected to each other by N—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked via O—H—Cl hydrogen bonds, forming corrugated sheets lying parallel to the bc plane. The sheets are linked via C—H⋯O hydrogen bonds, forming a three-dimensional framework. The tris­(hy­droxy­meth­yl)ammonium chloride mol­ecules are located in the cages of the framework. There are also further C—H⋯O hydrogen bonds and C—H⋯π inter­actions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris­(hy­droxy­meth­yl)ammonium chloride ion pair are disordered over two positions, with a refined occupancy ratio of 0.418 (8):0.582 (8) for the cation and 0.71 (4):0.29 (4) for the anion.
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spelling pubmed-38850402014-01-17 5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1) Huq, C. A. M. A. Fouzia, S. NizamMohideen, M. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, 2C(13)H(14)N(2)O(3)·C(3)H(10)NO(3) (+)·Cl(−), contains two independent mol­ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris­(hy­droxy­meth­yl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.2 (3)° in mol­ecule A and 85.7 (2)° in mol­ecule B. In the crystal, the pyrimidine derivatives are connected to each other by N—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked via O—H—Cl hydrogen bonds, forming corrugated sheets lying parallel to the bc plane. The sheets are linked via C—H⋯O hydrogen bonds, forming a three-dimensional framework. The tris­(hy­droxy­meth­yl)ammonium chloride mol­ecules are located in the cages of the framework. There are also further C—H⋯O hydrogen bonds and C—H⋯π inter­actions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris­(hy­droxy­meth­yl)ammonium chloride ion pair are disordered over two positions, with a refined occupancy ratio of 0.418 (8):0.582 (8) for the cation and 0.71 (4):0.29 (4) for the anion. International Union of Crystallography 2013-11-13 /pmc/articles/PMC3885040/ /pubmed/24454216 http://dx.doi.org/10.1107/S1600536813030559 Text en © Huq 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
Huq, C. A. M. A.
Fouzia, S.
NizamMohideen, M.
5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)
title 5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)
title_full 5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)
title_fullStr 5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)
title_full_unstemmed 5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)
title_short 5-Acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)
title_sort 5-acetyl-4-(3-hy­droxy­phen­yl)-6-methyl-1,2,3,4-tetra­hydro­pyrimidin-2-one–tris­(hy­droxy­meth­yl)ammonium chloride (2/1)
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3885040/
https://www.ncbi.nlm.nih.gov/pubmed/24454216
http://dx.doi.org/10.1107/S1600536813030559
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AT fouzias 5acetyl43hydroxyphenyl6methyl1234tetrahydropyrimidin2onetrishydroxymethylammoniumchloride21
AT nizammohideenm 5acetyl43hydroxyphenyl6methyl1234tetrahydropyrimidin2onetrishydroxymethylammoniumchloride21