Information card for entry 2223497

Structure parameters

• Chemical name: 1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydropyrimidin-4-one
• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: C1(C(C)C)N(C=C(C(=O)N1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: 1-Benzoyl-5-phenyl-2-(propan-2-yl)-1,2,3,4-tetrahydropyrimidin-4-one
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Amaral, Mônica F. Z. J.; Stefani, Hélio A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2466
• a: 9.346 ± 0.004 Å
• b: 8.001 ± 0.003 Å
• c: 22.528 ± 0.009 Å
• α: 90°
• β: 96.843 ± 0.009°
• γ: 90°
• Cell volume: 1672.6 ± 1.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes