Information card for entry 2212659

Structure parameters

• Chemical name: 1-(3-Methylbenzoyl)-3-(2-methylphenyl)thiourea
• Formula: C16 H16 N2 O S
• Calculated formula: C16 H16 N2 O S
• SMILES: S=C(Nc1ccccc1C)NC(=O)c1cccc(c1)C
• Title of publication: 1-(3-Methylbenzoyl)-3-(2-methylphenyl)thiourea
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1390 - o1392
• a: 7.8425 ± 0.0014 Å
• b: 9.3746 ± 0.0017 Å
• c: 10.6425 ± 0.0018 Å
• α: 86.678 ± 0.004°
• β: 71.388 ± 0.003°
• γ: 81.038 ± 0.004°
• Cell volume: 732.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0899
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes