Information card for entry 8106745

Structure parameters

• Chemical name: Crystal structure of 1,3-dimethyl-5,5-disbenzyl barbituric acid
• Formula: C20 H20 N2 O3
• Calculated formula: C20 H20 N2 O3
• SMILES: C1(=O)N(C(=O)C(C(=O)N1C)(Cc1ccccc1)Cc1ccccc1)C
• Title of publication: Crystal structure of 1,3-dimethyl-5,5-dibenzylbarbituric acid, C20H20N2O3
• Authors of publication: Wei, Ya-Nan; Li, Chuan-Bi; Li, Xue; Sun, Han-Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 993 - 994
• a: 9.13 ± 0.0018 Å
• b: 16.17 ± 0.003 Å
• c: 24 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3543.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No