Information card for entry 2235960

Structure parameters

• Chemical name: 3-Acetyl-1-(3-methylphenyl)thiourea
• Formula: C10 H12 N2 O S
• Calculated formula: C10 H12 N2 O S
• SMILES: CC(=O)NC(=S)Nc1cccc(c1)C
• Title of publication: 3-Acetyl-1-(3-methylphenyl)thiourea
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Kumar, Sharatha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2574
• a: 7.6841 ± 0.0009 Å
• b: 14.943 ± 0.001 Å
• c: 9.5358 ± 0.0009 Å
• α: 90°
• β: 107.49 ± 0.01°
• γ: 90°
• Cell volume: 1044.31 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes