Information card for entry 2204649

Structure parameters

• Chemical name: 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one
• Formula: C17 H13 N3 O2
• Calculated formula: C17 H13 N3 O2
• SMILES: n1c(c2ccccc2)c(cn(N)c1=O)C(=O)c1ccccc1
• Title of publication: 1-Amino-5-benzoyl-4-phenylpyrimidin-2(1<i>H</i>)-one
• Authors of publication: Dege, Necmi; Şekerci, Memet; Çetin, Ahmet; Dinçer, Muharrem; Gülcan, Mehmet; Cansız, Ahmet; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2476 - o2478
• a: 11.7547 ± 0.0011 Å
• b: 16.6566 ± 0.0011 Å
• c: 7.2986 ± 0.0006 Å
• α: 90°
• β: 101.722 ± 0.007°
• γ: 90°
• Cell volume: 1399.2 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes