Information card for entry 2215477

Structure parameters

• Common name: butobarbitone
• Chemical name: 5-butyl-5-ethylbarbituric acid
• Formula: C10 H16 N2 O3
• Calculated formula: C10 H16 N2 O3
• SMILES: O=C1NC(=O)NC(=O)C1(CC)CCCC
• Title of publication: A second <i>C</i>2/<i>c</i> polymorph of butobarbitone
• Authors of publication: Nichol, Gary S.; Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4147 - o4147
• a: 19.519 ± 0.004 Å
• b: 7.6868 ± 0.0015 Å
• c: 15.117 ± 0.003 Å
• α: 90°
• β: 92.77 ± 0.03°
• γ: 90°
• Cell volume: 2265.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes