Information card for entry 2232589

Structure parameters

• Chemical name: 1-Amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1<i>H</i>)-one
• Formula: C19 H17 N3 O2
• Calculated formula: C19 H17 N3 O2
• SMILES: O=c1n(N)cc(c(n1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• Title of publication: 1-Amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1<i>H</i>)-one
• Authors of publication: Öztürk Yíldírím, Sema; Özpozan, Nilgün; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3309
• a: 24.105 ± 0.004 Å
• b: 5.9547 ± 0.001 Å
• c: 23.17 ± 0.004 Å
• α: 90°
• β: 103.638 ± 0.003°
• γ: 90°
• Cell volume: 3232 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes