Information card for entry 2206571

Structure parameters

• Chemical name: 5-benzyl-6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
• Formula: C12 H12 N2 O S
• Calculated formula: C12 H12 N2 O S
• SMILES: C1(=S)NC(=C(C(=O)N1)Cc1ccccc1)C
• Title of publication: 5-Benzyl-6-methyl-2-thioxo-2,3-dihydropyrimidin-4(1<i>H</i>)-one
• Authors of publication: Hu, Sheng-Li; Yin, Guo-Dong; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2408 - o2409
• a: 5.8779 ± 0.0009 Å
• b: 29.8 ± 0.004 Å
• c: 7.216 ± 0.0011 Å
• α: 90°
• β: 113.622 ± 0.002°
• γ: 90°
• Cell volume: 1158.1 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1228
• 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