Information card for entry 2016360

Structure parameters

• Common name: Butobarbital
• Chemical name: 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione
• Formula: C10 H16 N2 O3
• Calculated formula: C10 H16 N2 O3
• SMILES: O=C1NC(=O)NC(=O)C1(CC)CCCC
• Title of publication: A polymorph of butobarbital with two distinct hydrogen-bonding motifs
• Authors of publication: Gelbrich, Thomas; Zencirci, Neslihan; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o751 - o753
• a: 6.8534 ± 0.0001 Å
• b: 29.6631 ± 0.0007 Å
• c: 22.2107 ± 0.0005 Å
• α: 90°
• β: 94.408 ± 0.001°
• γ: 90°
• Cell volume: 4501.93 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes