Information card for entry 2212951

Structure parameters

• Common name: Quinal barbitone
• Chemical name: 5-(1-Methylbutyl)-5-propenylbarbituric acid (quinal barbitone)
• Formula: C12 H18 N2 O3
• Calculated formula: C12 H18 N2 O3
• SMILES: CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C
• Title of publication: 5-(1-Methylbutyl)-5-propenylbarbituric acid (quinal barbitone)
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1632 - o1634
• a: 11.4382 ± 0.0008 Å
• b: 6.7983 ± 0.0005 Å
• c: 16.7218 ± 0.0012 Å
• α: 90°
• β: 98.163 ± 0.002°
• γ: 90°
• Cell volume: 1287.12 ± 0.16 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: 0.0573
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes