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Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra-zol-5-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate-di-methyl-formamide-water (2/1/1).

ABSTRACT: The asymmetric unit of the title compound, 2C15H16N6O3·C3H7NO·H2O, contains two independent ethyl 6-methyl-2-oxo-4-[4-(1H-tetra-zol-5-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrim-id-ine-5-carboxyl-ate mol-ecules, in which the dihedral angles between the tetra-zole and benzene rings are 20.54?(12) and 12.13?(12)°. An intra-molecular C-H?O hydrogen bond occurs in each mol-ecule. 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 mol-ecules into a three-dimensional supra-molecular architecture. ?-? stacking is also observed between parallel tetra-zole rings of adjacent mol-ecules, the centroid-centroid distance being 3.482?(6)?Å.

SUBMITTER: Ouyang HY

PROVIDER: S-EPMC3914044 | biostudies-literature | 2014 Jan

REPOSITORIES: biostudies-literature

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Ethyl 6-methyl-2-oxo-4-[4-(1H-tetra-zol-5-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate-di-methyl-formamide-water (2/1/1).

Ouyang Hua-Yong HY Chang Yi-Qi YQ Zhao Lu L

Acta crystallographica. Section E, Structure reports online 20131204 Pt 1

The asymmetric unit of the title compound, 2C15H16N6O3·C3H7NO·H2O, contains two independent ethyl 6-methyl-2-oxo-4-[4-(1H-tetra-zol-5-yl)phen-yl]-1,2,3,4-tetra-hydro-pyrim-id-ine-5-carboxyl-ate mol-ecules, in which the dihedral angles between the tetra-zole and benzene rings are 20.54 (12) and 12.13 (12)°. An intra-molecular C-H⋯O hydrogen bond occurs in each mol-ecule. 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 mol-ecul ...[more]

PMID: 24526960

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