Information card for entry 2231178

Structure parameters

• Chemical name: 3-(3-Methoxybenzoyl)-1,1-diphenylthiourea
• Formula: C21 H18 N2 O2 S
• Calculated formula: C21 H18 N2 O2 S
• SMILES: S=C(NC(=O)c1cccc(OC)c1)N(c1ccccc1)c1ccccc1
• Title of publication: 3-(3-Methoxybenzoyl)-1,1-diphenylthiourea
• Authors of publication: Md Nasir, Mohd Faizal; Hassan, Ibrahim N.; M. Yamin, Bohari; Daud, W. R. W; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1947 - o1948
• a: 6.056 ± 0.003 Å
• b: 12.895 ± 0.007 Å
• c: 13.344 ± 0.007 Å
• α: 112.796 ± 0.009°
• β: 100.336 ± 0.01°
• γ: 97.951 ± 0.01°
• Cell volume: 919.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes