Information card for entry 2231805

Structure parameters

• Chemical name: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-(2,5-dimethoxyphenyl)thiourea
• Formula: C13 H17 Cl N2 O3 S
• Calculated formula: C13 H17 Cl N2 O3 S
• SMILES: ClCCCC(=O)NC(=S)Nc1cc(OC)ccc1OC
• Title of publication: <i>N</i>-(4-Chlorobutanoyl)-<i>N</i>'-(2,5-dimethoxyphenyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Azmi, Norafiqah R.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2609
• a: 7.6882 ± 0.0018 Å
• b: 9.151 ± 0.002 Å
• c: 10.939 ± 0.003 Å
• α: 98.536 ± 0.005°
• β: 97.787 ± 0.005°
• γ: 101.489 ± 0.005°
• Cell volume: 734.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes