Information card for entry 2212353

Structure parameters

• Common name: 5,5'-Dibenzyl barbituric acid monohydrate
• Chemical name: 5,5'-Dibenzyl barbituric acid monohydrate
• Formula: C18 H18 N2 O4
• Calculated formula: C18 H18 N2 O4
• SMILES: N1C(=O)NC(=O)C(C1=O)(Cc1ccccc1)Cc1ccccc1.O
• Title of publication: 5,5-Dibenzylbarbituric acid monohydrate
• Authors of publication: Prashant M. Bhatt; Gautam R. Desiraju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o771 - o772
• a: 6.6713 ± 0.0008 Å
• b: 15.3876 ± 0.0018 Å
• c: 16.0725 ± 0.0019 Å
• α: 90°
• β: 101.162 ± 0.002°
• γ: 90°
• Cell volume: 1618.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes