Information card for entry 2209111

Structure parameters

• Chemical name: 1-(2-Chlorophenyl)-3-(4-methylbenzoyl)thiourea
• Formula: C15 H13 Cl N2 O S
• Calculated formula: C15 H13 Cl N2 O S
• SMILES: Clc1c(NC(=S)NC(=O)c2ccc(cc2)C)cccc1
• Title of publication: 1-(2-Chlorophenyl)-3-(4-methylbenzoyl)thiourea
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2403 - o2405
• a: 10.8968 ± 0.0006 Å
• b: 32.2055 ± 0.0019 Å
• c: 7.8404 ± 0.0005 Å
• α: 90°
• β: 90.819 ± 0.001°
• γ: 90°
• Cell volume: 2751.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes