Information card for entry 2212959

Structure parameters

• Chemical name: 1-[(4-Methylbenzylidene)amino]-5-(4-methylbenzoyl)-4-(p-tolyl)pyrimidin- 2(1H)-one
• Formula: C27 H23 N3 O2
• Calculated formula: C27 H23 N3 O2
• SMILES: O=c1n(N=Cc2ccc(cc2)C)cc(c(n1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• Title of publication: 1-[(4-Methylbenzylidene)amino]-5-(4-methylbenzoyl)-4-(<i>p</i>-tolyl)pyrimidin-2(1<i>H</i>)-one
• Authors of publication: Mehmet Akkurt; Sema Öztürk Yıldırım; Zülbiye Önal; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1857 - o1858
• a: 13.9829 ± 0.0007 Å
• b: 12.0458 ± 0.0007 Å
• c: 16.4807 ± 0.0009 Å
• α: 90°
• β: 125.831 ± 0.003°
• γ: 90°
• Cell volume: 2250.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0793
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes