Information card for entry 2239550

Structure parameters

• Chemical name: 1-(4-chlorobutanoyl)-3-(3-chlorophenyl)thiourea
• Formula: C11 H12 Cl2 N2 O S
• Calculated formula: C11 H12 Cl2 N2 O S
• SMILES: ClCCCC(=O)NC(=S)Nc1cccc(c1)Cl
• Title of publication: 1-(4-Chlorobutanoyl)-3-(3-chlorophenyl)thiourea
• Authors of publication: Abosadiya, Hamza M.; Hasbullah, Siti Aishah; Yamin, Bohari M.; Fadzil, Adibatul H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o675
• a: 14.7762 ± 0.0008 Å
• b: 10.94 ± 0.0006 Å
• c: 17.8153 ± 0.001 Å
• α: 90°
• β: 111.327 ± 0.002°
• γ: 90°
• Cell volume: 2682.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes