Information card for entry 2203933

Structure parameters

• Chemical name: 1-Ethyl-5-(4-methoxybenzoyl-4-(4-methoxyphenyl)pyrimidine-2(1H)-thione
• Formula: C21 H20 N2 O3 S
• Calculated formula: C21 H20 N2 O3 S
• SMILES: S=c1nc(c2ccc(OC)cc2)c(C(=O)c2ccc(OC)cc2)cn1CC
• Title of publication: 1-Ethyl-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Özçelik, Suzan; Dinçer, Muharrem; Yıldırım, İsmail; Akçamur Yunus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1123 - o1125
• a: 12.472 ± 0.007 Å
• b: 17.6737 ± 0.0013 Å
• c: 17.0718 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3763 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes