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Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)

The asymmetric unit of the title compound, 2C(15)H(16)N(6)O(3)·C(3)H(7)NO·H(2)O, contains two independent ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrim­id­ine-5-carboxyl­ate mol­ecules, in which the dihedral angles between the tetra­zole and benzene rings are 20.54 ...

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Detalles Bibliográficos
Autores principales: Ouyang, Hua-Yong, Chang, Yi-Qi, Zhao, Lu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3914044/
https://www.ncbi.nlm.nih.gov/pubmed/24526960
http://dx.doi.org/10.1107/S1600536813032224
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author Ouyang, Hua-Yong
Chang, Yi-Qi
Zhao, Lu
author_facet Ouyang, Hua-Yong
Chang, Yi-Qi
Zhao, Lu
author_sort Ouyang, Hua-Yong
collection PubMed
description The asymmetric unit of the title compound, 2C(15)H(16)N(6)O(3)·C(3)H(7)NO·H(2)O, contains two independent ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrim­id­ine-5-carboxyl­ate mol­ecules, in which the dihedral angles between the tetra­zole and benzene rings are 20.54 (12) and 12.13 (12)°. An intra­molecular C—H⋯O hydrogen bond occurs in each mol­ecule. In the crystal, N—H⋯O, N—H⋯N, O—H⋯O and O—H⋯N hydrogen bonds, as well as weak C—H⋯O and C—H⋯N hydrogen bonds, link the mol­ecules into a three-dimensional supra­molecular architecture. π–π stacking is also observed between parallel tetra­zole rings of adjacent mol­ecules, the centroid–centroid distance being 3.482 (6) Å.
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spelling pubmed-39140442014-02-13 Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1) Ouyang, Hua-Yong Chang, Yi-Qi Zhao, Lu Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title compound, 2C(15)H(16)N(6)O(3)·C(3)H(7)NO·H(2)O, contains two independent ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrim­id­ine-5-carboxyl­ate mol­ecules, in which the dihedral angles between the tetra­zole and benzene rings are 20.54 (12) and 12.13 (12)°. An intra­molecular C—H⋯O hydrogen bond occurs in each mol­ecule. In the crystal, N—H⋯O, N—H⋯N, O—H⋯O and O—H⋯N hydrogen bonds, as well as weak C—H⋯O and C—H⋯N hydrogen bonds, link the mol­ecules into a three-dimensional supra­molecular architecture. π–π stacking is also observed between parallel tetra­zole rings of adjacent mol­ecules, the centroid–centroid distance being 3.482 (6) Å. International Union of Crystallography 2013-12-04 /pmc/articles/PMC3914044/ /pubmed/24526960 http://dx.doi.org/10.1107/S1600536813032224 Text en © Ouyang et al. 2014 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
Ouyang, Hua-Yong
Chang, Yi-Qi
Zhao, Lu
Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)
title Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)
title_full Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)
title_fullStr Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)
title_full_unstemmed Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)
title_short Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)
title_sort ethyl 6-methyl-2-oxo-4-[4-(1h-tetra­zol-5-yl)phen­yl]-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate–di­methyl­formamide–water (2/1/1)
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3914044/
https://www.ncbi.nlm.nih.gov/pubmed/24526960
http://dx.doi.org/10.1107/S1600536813032224
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