Information card for entry 2216861

Structure parameters

• Chemical name: 1-Methyl-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidine-2(1H)-thione
• Formula: C20 H18 N2 O S
• Calculated formula: C20 H18 N2 O S
• SMILES: S=c1n(C)cc(c(n1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• Title of publication: 1-Methyl-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Dinçer, Muharrem; Koca, İrfan; Yıldırım, İsmail; Özdemir, Namık
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4789 - o4790
• a: 5.8203 ± 0.0005 Å
• b: 15.6178 ± 0.001 Å
• c: 19.4161 ± 0.0016 Å
• α: 90°
• β: 104.466 ± 0.006°
• γ: 90°
• Cell volume: 1709 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes