Information card for entry 2014721

Structure parameters

• Chemical name: 4-(4-chlorophenyl)-6-methyl-5-(N-methylcarbamoyl)-1,2,3,4-dihydropyrimidine- 2-thione monohydrate
• Formula: C13 H16 Cl N3 O2 S
• Calculated formula: C13 H16 Cl N3 O2 S
• SMILES: Clc1ccc(C2C(=C(NC(=S)N2)C)C(=O)NC)cc1.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: 4.8853 ± 0.0003 Å
• b: 9.7093 ± 0.0007 Å
• c: 16.0343 ± 0.0011 Å
• α: 79.506 ± 0.001°
• β: 84.792 ± 0.001°
• γ: 82.834 ± 0.001°
• Cell volume: 740.18 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes