Information card for entry 2207450

Structure parameters

• Chemical name: 1,4-Dihydro-6-methyl-5-(N-methylcarbamoyl)-4-(4-nitrophenyl)pyrimidine- 2(3H)-thione monohydrate
• Formula: C13 H16 N4 O4 S
• Calculated formula: C13 H16 N4 O4 S
• SMILES: S=C1NC(=C(C(N1)c1ccc(N(=O)=O)cc1)C(=O)NC)C.O
• Title of publication: 1,4-Dihydro-6-methyl-5-(<i>N</i>-methylcarbamoyl)-4-(4-nitrophenyl)pyrimidine-2(3<i>H</i>)-thione monohydrate
• Authors of publication: Balasubramanian Sridhar; Krishnan Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4130 - o4132
• a: 4.8373 ± 0.0005 Å
• b: 9.8906 ± 0.0011 Å
• c: 16.093 ± 0.0017 Å
• α: 81.414 ± 0.002°
• β: 84.968 ± 0.002°
• γ: 86.248 ± 0.002°
• Cell volume: 757.32 ± 0.14 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: 0.0459
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes