Information card for entry 2241205

Structure parameters

• Common name: 5-Hydroxy-5-propylbarbituric acid
• Chemical name: 5-Hydroxy-5-propylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>),5<i>H</i>)-trione
• Formula: C7 H10 N2 O4
• Calculated formula: C7 H10 N2 O4
• SMILES: N1C(=O)NC(=O)C(C1=O)(O)CCC
• Title of publication: Crystal structure of 5-hydroxy-5-propylbarbituric acid
• Authors of publication: Gelbrich, Thomas; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1311 - 1314
• a: 10.7862 ± 0.0008 Å
• b: 6.7093 ± 0.0005 Å
• c: 11.7365 ± 0.0006 Å
• α: 90°
• β: 98.632 ± 0.006°
• γ: 90°
• Cell volume: 839.72 ± 0.1 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: 0.0559
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes