Information card for entry 2311541

Structure parameters

• Common name: Methitural (Neraval, Thiogenal)
• Chemical name: 5-(1-Methylbutyl)-5-[2-(methylsulfanyl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
• Formula: C12 H20 N2 O2 S2
• Calculated formula: C12 H20 N2 O2 S2
• SMILES: S=C1NC(=O)C(C(=O)N1)(CCSC)C(CCC)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: 15.1873 ± 0.0002 Å
• b: 9.092 ± 0.0001 Å
• c: 20.8684 ± 0.0003 Å
• α: 90°
• β: 96.083 ± 0.001°
• γ: 90°
• Cell volume: 2865.34 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No