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Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
The title hydrate, C(13)H(14)N(2)O(4)·H(2)O, crystallizes with two formula units in the asymmetric unit (Z′ = 2). The dihedral angles between the planes of the tetrahydropyrimidine ring and the 4-hydroxyphenyl ring and ester group are 86.78 (4) and 6.81 (6)°, respectively, for one molecule and...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5120719/ https://www.ncbi.nlm.nih.gov/pubmed/27920929 http://dx.doi.org/10.1107/S2056989016013359 |
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author | Bairagi, Keshab M. Venugopala, Katharigatta N. Mondal, Pradip Kumar Odhav, Bharti Nayak, Susanta K. |
author_facet | Bairagi, Keshab M. Venugopala, Katharigatta N. Mondal, Pradip Kumar Odhav, Bharti Nayak, Susanta K. |
author_sort | Bairagi, Keshab M. |
collection | PubMed |
description | The title hydrate, C(13)H(14)N(2)O(4)·H(2)O, crystallizes with two formula units in the asymmetric unit (Z′ = 2). The dihedral angles between the planes of the tetrahydropyrimidine ring and the 4-hydroxyphenyl ring and ester group are 86.78 (4) and 6.81 (6)°, respectively, for one molecule and 89.35 (4) and 3.02 (4)° for the other. In the crystal, the organic molecules form a dimer, linked by a pair of N—H⋯O hydrogen bonds. The hydroxy groups of the organic molecules donate O—H⋯O hydrogen bonds to water molecules. Further, the hydroxy group accepts N—H⋯O hydrogen bonds from amides whereas the water molecules donate O—H⋯O hydrogen bonds to the both the amide and ester carbonyl groups. Other weak interactions, including C—H⋯O, C—H⋯π and π–π, further consolidate the packing, generating a three-dimensional network. |
format | Online Article Text |
id | pubmed-5120719 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-51207192016-12-05 Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate Bairagi, Keshab M. Venugopala, Katharigatta N. Mondal, Pradip Kumar Odhav, Bharti Nayak, Susanta K. Acta Crystallogr E Crystallogr Commun Research Communications The title hydrate, C(13)H(14)N(2)O(4)·H(2)O, crystallizes with two formula units in the asymmetric unit (Z′ = 2). The dihedral angles between the planes of the tetrahydropyrimidine ring and the 4-hydroxyphenyl ring and ester group are 86.78 (4) and 6.81 (6)°, respectively, for one molecule and 89.35 (4) and 3.02 (4)° for the other. In the crystal, the organic molecules form a dimer, linked by a pair of N—H⋯O hydrogen bonds. The hydroxy groups of the organic molecules donate O—H⋯O hydrogen bonds to water molecules. Further, the hydroxy group accepts N—H⋯O hydrogen bonds from amides whereas the water molecules donate O—H⋯O hydrogen bonds to the both the amide and ester carbonyl groups. Other weak interactions, including C—H⋯O, C—H⋯π and π–π, further consolidate the packing, generating a three-dimensional network. International Union of Crystallography 2016-08-26 /pmc/articles/PMC5120719/ /pubmed/27920929 http://dx.doi.org/10.1107/S2056989016013359 Text en © Bairagi et al. 2016 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 | Research Communications Bairagi, Keshab M. Venugopala, Katharigatta N. Mondal, Pradip Kumar Odhav, Bharti Nayak, Susanta K. Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
title | Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
title_full | Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
title_fullStr | Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
title_full_unstemmed | Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
title_short | Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
title_sort | crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5120719/ https://www.ncbi.nlm.nih.gov/pubmed/27920929 http://dx.doi.org/10.1107/S2056989016013359 |
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