Information card for entry 2016978

Structure parameters

• Common name: N-methyl-4-thiophenobarbital
• Chemical name: 5-ethyl-1-methyl-5-phenyl-4-thioxo-3,4-dihydropyrimidine- 2,6(1<i>H</i>,5<i>H</i>)-dione
• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• SMILES: N1(C)C(=O)NC(=S)C(C1=O)(c1ccccc1)CC
• 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: 11.5609 ± 0.0003 Å
• b: 9.5538 ± 0.0003 Å
• c: 11.7268 ± 0.0003 Å
• α: 90°
• β: 101.521 ± 0.002°
• γ: 90°
• Cell volume: 1269.13 ± 0.06 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: 0.074
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes