Information card for entry 2237033

Structure parameters

• Chemical name: 3-Benzoyl-1-(2-methoxyphenyl)thiourea
• Formula: C15 H14 N2 O2 S
• Calculated formula: C15 H14 N2 O2 S
• SMILES: S=C(NC(=O)c1ccccc1)Nc1ccccc1OC
• Title of publication: 3-Benzoyl-1-(2-methoxyphenyl)thiourea
• Authors of publication: Selvakumaran, N.; Sheeba, M. Mary; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3259
• a: 5.9358 ± 0.0001 Å
• b: 25.6916 ± 0.0004 Å
• c: 9.0535 ± 0.0001 Å
• α: 90°
• β: 92.065 ± 0.001°
• γ: 90°
• Cell volume: 1379.76 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes