Information card for entry 2237198

Structure parameters

• Common name: 1-(2-Chlorobenzoyl)-3-(3-methoxyphenyl)thiourea
• Chemical name: 1-(2-Chlorobenzoyl)-3-(3-methoxyphenyl)thiourea
• Formula: C15 H13 Cl N2 O2 S
• Calculated formula: C15 H13 Cl N2 O2 S
• SMILES: C(=O)(NC(=S)Nc1cc(ccc1)OC)c1c(cccc1)Cl
• Title of publication: 1-(2-Chlorobenzoyl)-3-(3-methoxyphenyl)thiourea
• Authors of publication: Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o19
• a: 6.276 ± 0.003 Å
• b: 10.202 ± 0.005 Å
• c: 11.411 ± 0.005 Å
• α: 94.541 ± 0.007°
• β: 93.305 ± 0.006°
• γ: 96.918 ± 0.007°
• Cell volume: 721.4 ± 0.6 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes