Information card for entry 4505327

Structure parameters

• Formula: C4 H4 N2 O3
• Calculated formula: C4 H4 N2 O3
• SMILES: O=C1NC(=O)CC(=O)N1
• Title of publication: An Experimental and Theoretical Search for Polymorphs of Barbituric Acid: The Challenges of Even Limited Conformational Flexibility
• Authors of publication: Lewis, Thomas C.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 979
• a: 8.0828 ± 0.0011 Å
• b: 12.5828 ± 0.0016 Å
• c: 9.7644 ± 0.0013 Å
• α: 90°
• β: 96.15 ± 0.002°
• γ: 90°
• Cell volume: 987.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0717
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No