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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...

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Autores principales: Bairagi, Keshab M., Venugopala, Katharigatta N., Mondal, Pradip Kumar, Odhav, Bharti, Nayak, Susanta K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
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.
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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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