Information card for entry 2205653

Structure parameters

• Chemical name: 1,4-dihydro-6-methy-5-N-methy carbamoyl-4-phenyl-2(3H)-pyrimidinethione
• Formula: C15 H21 N3 O2 S2
• Calculated formula: C15 H21 N3 O2 S2
• SMILES: S=C1NC(=C(C(N1)c1ccccc1)C(=O)NC)C.S(=O)(C)C
• Title of publication: A carbamoyl-substituted dihydropyrimidine with dimethyl sulfoxide solvent
• Authors of publication: B. Sridhar; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1414 - o1416
• a: 32.208 ± 0.0019 Å
• b: 6.8884 ± 0.0004 Å
• c: 16.6204 ± 0.001 Å
• α: 90°
• β: 109.156 ± 0.001°
• γ: 90°
• Cell volume: 3483.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No