Information card for entry 2016979

Structure parameters

• Common name: N-methyl-2,4-dithiophenobarbital
• Chemical name: 5-ethyl-1-methyl-5-phenyl-2,4-dithioxo-1,2,3,4-tetrahydropyrimidine- 6(5<i>H</i>)-one
• Formula: C13 H14 N2 O S2
• Calculated formula: C13 H14 N2 O S2
• SMILES: S=C1N(C(=O)C(C(=S)N1)(c1ccccc1)CC)C
• Title of publication: The influence of sulfur substituents on the molecular geometry and packing of thio derivatives of <i>N</i>-methylphenobarbital
• Authors of publication: Janik, Alicja; Olech, Andrzej; Stasiewicz-Urban, Anna; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o70 - o75
• a: 6.96 ± 0.0003 Å
• b: 14.9407 ± 0.0007 Å
• c: 13.1556 ± 0.001 Å
• α: 90°
• β: 103.454 ± 0.002°
• γ: 90°
• Cell volume: 1330.47 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes