Information card for entry 2202973

Structure parameters

• Chemical name: 5-benzoyl-1-n-butyl-4-phenylpyrimidin-2(1H)-one
• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: O=c1nc(c(cn1CCCC)C(=O)c1ccccc1)c1ccccc1
• Title of publication: 5-Benzoyl-1-<i>n</i>-butyl-4-phenylpyrimidin-2(1<i>H</i>)-one
• Authors of publication: Sevim Türktekin; Mehmet Akkurt; Ísmail Yıldırım; Özen Özgen; Engin Kendi; Yunus Akçamur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1949 - o1950
• a: 10.125 ± 0.005 Å
• b: 15.518 ± 0.005 Å
• c: 11.398 ± 0.005 Å
• α: 90°
• β: 95.727 ± 0.005°
• γ: 90°
• Cell volume: 1781.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1445
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No