Information card for entry 2235749

Structure parameters

• Chemical name: 3-Acetyl-1-(2,5-dimethylphenyl)thiourea
• Formula: C11 H14 N2 O S
• Calculated formula: C11 H14 N2 O S
• SMILES: c1(c(ccc(c1)C)C)NC(=S)NC(=O)C
• Title of publication: 3-Acetyl-1-(2,5-dimethylphenyl)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: o2338
• a: 5.0312 ± 0.0002 Å
• b: 10.9329 ± 0.0006 Å
• c: 11.0568 ± 0.0007 Å
• α: 105.711 ± 0.005°
• β: 100.02 ± 0.005°
• γ: 93.037 ± 0.004°
• Cell volume: 573.31 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes