Information card for entry 8107050

Structure parameters

• Formula: C12 H11 N O S2
• Calculated formula: C12 H11 N O S2
• SMILES: S1C(=S)N(C(=C1C(=O)C)C)c1ccccc1
• Title of publication: Crystal structure of 1-(2,3-dihydro-4-methyl-3-phenyl-2-thioxothiazol-5-yl)-1-ethanone, C12H11NOS2
• Authors of publication: Mabkhot, Yahia N.; Ghabbour, Hazem A.; Al-Aizari, Faiz A.; Al-Showiman, Salim
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 925 - 926
• a: 12.4674 ± 0.0006 Å
• b: 6.7357 ± 0.0003 Å
• c: 14.0709 ± 0.0006 Å
• α: 90°
• β: 98.189 ± 0.002°
• γ: 90°
• Cell volume: 1169.58 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No