Information card for entry 2014720

Structure parameters

• Chemical name: 6-methyl-5-(N-methylcarbamoyl)-4-phenyl-1,2,3,4-dihydropyrimidine-2-thione monohydrate
• Formula: C13 H17 N3 O2 S
• Calculated formula: C13 H17 N3 O2 S
• SMILES: S=C1NC(=C(C(N1)c1ccccc1)C(=O)NC)C.O
• Title of publication: Two carbamoyl-substituted dihydropyrimidines: potential mimics of dihydropyridine calcium channel blockers
• Authors of publication: K. Ravikumar; B. Sridhar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o41 - o44
• a: 5.0116 ± 0.0003 Å
• b: 8.9507 ± 0.0006 Å
• c: 16.0882 ± 0.0011 Å
• α: 86.095 ± 0.001°
• β: 84.841 ± 0.001°
• γ: 78.241 ± 0.001°
• Cell volume: 702.75 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes