Information card for entry 2234577

Structure parameters

• Chemical name: 1-(4-Chlorobutanoyl)-3-(2-chlorophenyl)thiourea
• Formula: C11 H12 Cl2 N2 O S
• Calculated formula: C11 H12 Cl2 N2 O S
• SMILES: S=C(Nc1c(Cl)cccc1)NC(=O)CCCCl
• Title of publication: 1-(4-Chlorobutanoyl)-3-(2-chlorophenyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Embong, Nur Farhana; Yamin, Bohari M.; Ngah, Nurziana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1536
• a: 14.396 ± 0.003 Å
• b: 10.941 ± 0.002 Å
• c: 18.093 ± 0.004 Å
• α: 90°
• β: 109.399 ± 0.004°
• γ: 90°
• Cell volume: 2688 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes