Acta Cryst. (2005). C61, o41-o44 [ doi:10.1107/S0108270104028926 ]
Abstract: The structures of two conformationally similar 1,4-dihydropyrimidines with a novel carbamoyl substitution, viz. 6-methyl-5-(N-methylcarbamoyl)-4-phenyl-1,2,3,4-tetrahydropyrimidine-2-thione monohydrate, C13H15N3OS·H2O, (I), and 4-(4-chlorophenyl)-6-methyl-5-(N-methylcarbamoyl)-1,2,3,4-tetrahydropyrimidine-2-thione monohydrate, C13H14ClN3OS·H2O, (II), exhibit the structural features of 1,4-dihydropyridine calcium channel blockers. In both structures, the pyrimidine ring adopts a flattened boat conformation and the carbamoyl side chain is in an extended conformation with an anticlinal orientation. The phenyl ring occupies a pseudo-axial position with respect to the pyrimidine ring in these structures. Both compounds crystallize with one molecule of water, which participates in a two-dimensional hydrogen-bonding network. The molecules are linked into dimers by N-HS hydrogen bonds in both structures.
Formula: C13H15N3OS·H2O and C13H14ClN3OS·H2O
Structure factor file (CIF format) (158.3 kbytes)
Structure factor file (CIF format) (166.3 kbytes)
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