Information card for entry 2220476

Structure parameters

• Chemical name: 1-(2,6-Dichlorobenzoyl)-3-(3-methoxyphenyl)thiourea
• Formula: C15 H12 Cl2 N2 O2 S
• Calculated formula: C15 H12 Cl2 N2 O2 S
• SMILES: COc1cccc(c1)NC(=S)NC(=O)c1c(Cl)cccc1Cl
• Title of publication: 1-(2,6-Dichlorobenzoyl)-3-(3-methoxyphenyl)thiourea
• Authors of publication: Khawar Rauf, M.; Bolte, Michael; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o142
• a: 10.7215 ± 0.0006 Å
• b: 11.237 ± 0.0008 Å
• c: 13.8065 ± 0.0008 Å
• α: 90°
• β: 104.447 ± 0.004°
• γ: 90°
• Cell volume: 1610.77 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes