Information card for entry 2205415

Structure parameters

• Common name: Hexobarbitone
• Chemical name: 5-(1-Cyclohex-en-1-yl)-1,5-dimethylbarbituric acid
• Formula: C12 H16 N2 O3
• Calculated formula: C12 H16 N2 O3
• SMILES: O=C1NC(=O)N(C)C(=O)C1(C)C1=CCCCC1
• Title of publication: 5-(1-Cyclohexen-1-yl)-1,5-dimethylbarbituric acid (hexobarbitone): a low-temperature redetermination
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1004 - o1006
• a: 10.8604 ± 0.0005 Å
• b: 6.6081 ± 0.0003 Å
• c: 16.6771 ± 0.0008 Å
• α: 90°
• β: 108.553 ± 0.001°
• γ: 90°
• Cell volume: 1134.66 ± 0.09 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: 0.0402
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes