Information card for entry 2210302

Structure parameters

• Chemical name: N-Benzoyl-N'-(2-methylphenyl)thiourea
• Formula: C15 H14 N2 O S
• Calculated formula: C15 H14 N2 O S
• SMILES: S=C(Nc1c(cccc1)C)NC(=O)c1ccccc1
• Title of publication: <i>N</i>-Benzoyl-<i>N</i>'-(2-methylphenyl)thiourea
• Authors of publication: Zhang, Bin; Su, Bi-Quan; Xian, Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4024 - o4026
• a: 5.6441 ± 0.001 Å
• b: 25.165 ± 0.004 Å
• c: 9.6851 ± 0.0017 Å
• α: 90°
• β: 90.216 ± 0.003°
• γ: 90°
• Cell volume: 1375.6 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes