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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...
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/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. |
format | Online Article Text |
id | pubmed-3885040 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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