Information card for entry 2311540

Structure parameters

• Common name: Buthalital (Bayinal, Baytinal, Thialbutal, Transithal, Ulbreval)
• Chemical name: 5-(2-Methylpropyl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Formula: C11 H16 N2 O2 S
• Calculated formula: C11 H16 N2 O2 S
• SMILES: S=C1NC(=O)C(C(=O)N1)(CC=C)CC(C)C
• Title of publication: Buthalital and methitural - 5,5-substituted derivatives of 2-thio-barbituric acid forming the same type of hydrogen-bonded chain.
• Authors of publication: Gelbrich, Thomas; Griesser, Ulrich J.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1908 - 1912
• a: 8.7271 ± 0.0006 Å
• b: 11.6521 ± 0.0004 Å
• c: 12.54 ± 0.0008 Å
• α: 90°
• β: 96.539 ± 0.002°
• γ: 90°
• Cell volume: 1266.88 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No