Information card for entry 2234237

Structure parameters

• Chemical name: 3-Acetyl-1-(2-methylphenyl)thiourea
• Formula: C10 H12 N2 O S
• Calculated formula: C10 H12 N2 O S
• SMILES: S=C(Nc1c(cccc1)C)NC(=O)C
• Title of publication: 3-Acetyl-1-(2-methylphenyl)thiourea
• Authors of publication: Shahwar, Durre; Tahir, M. Nawaz; Chohan, Muhammad Mansha; Ahmad, Naeem; Raza, M. Asam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1160
• a: 5.0444 ± 0.0002 Å
• b: 20.7019 ± 0.0009 Å
• c: 9.9464 ± 0.0004 Å
• α: 90°
• β: 95.116 ± 0.002°
• γ: 90°
• Cell volume: 1034.55 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes