Information card for entry 2235757

Structure parameters

• Chemical name: 3-Acetyl-1-(2,4-dimethylphenyl)thiourea
• Formula: C11 H14 N2 O S
• Calculated formula: C11 H14 N2 O S
• SMILES: S=C(Nc1c(cc(cc1)C)C)NC(=O)C
• Title of publication: 3-Acetyl-1-(2,4-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: o2498
• a: 5.051 ± 0.0007 Å
• b: 9.973 ± 0.001 Å
• c: 12.503 ± 0.002 Å
• α: 69.15 ± 0.01°
• β: 89.43 ± 0.01°
• γ: 84.07 ± 0.01°
• Cell volume: 585.18 ± 0.14 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: 0.0429
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes