Information card for entry 2212593

Structure parameters

• Chemical name: 1-(2,3-Dimethylphenyl)-3-(2-methylbenzoyl)thiourea
• Formula: C17 H18 N2 O S
• Calculated formula: C17 H18 N2 O S
• SMILES: S=C(Nc1c(c(ccc1)C)C)NC(=O)c1c(cccc1)C
• Title of publication: 1-(2,3-Dimethylphenyl)-3-(2-methylbenzoyl)thiourea
• Authors of publication: Khawar Rauf, M.; Badshah, Amin; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1256 - o1257
• a: 7.381 ± 0.0008 Å
• b: 9.2105 ± 0.0009 Å
• c: 12.9581 ± 0.0013 Å
• α: 103.459 ± 0.008°
• β: 102.892 ± 0.008°
• γ: 101.407 ± 0.008°
• Cell volume: 805.65 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes