Title of article
Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
Author/Authors
Bairagi, Keshab M. Department of Chemistry - Visvesvaraya National Institute of Technology, India , Venugopala, Katharigatta N. Department of Biotechnology and Food Technology - Durban University of Technology, South Africa , Mondal, Pradip Kumar Department of Chemistry - Indian Institute of Science Education and Research Bhopal, India , Odhav, Bharti Department of Biotechnology and Food Technology - Durban University of Technology, South Africa , Nayak, Susanta K. Department of Chemistry - Visvesvaraya National Institute of Technology, India
Pages
11
From page
1
To page
11
Abstract
The title hydrate, C13H14N2O4·H2O, 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
Keywords
crystal structure , DHPM derivative , monohydrate , hydrogen bonding , Z′ = 2
Journal title
Acta Crystallographica Section E: Crystallographic Communications
Serial Year
2016
Record number
2618815
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