Information card for entry 2226367

Structure parameters

• Chemical name: Methyl 5-chloro-2-[<i>N</i>-(3-ethoxycarbonylpropyl)- 4-methylbenzenesulfonamido]benzoate
• Formula: C21 H24 Cl N O6 S
• Calculated formula: C21 H24 Cl N O6 S
• SMILES: S(=O)(=O)(N(CCCC(=O)OCC)c1c(cc(Cl)cc1)C(=O)OC)c1ccc(cc1)C
• Title of publication: Methyl 5-chloro-2-[<i>N</i>-(3-ethoxycarbonylpropyl)-4-methylbenzenesulfonamido]benzoate
• Authors of publication: Wang, Bin; Jia, Ru; Shi, Ya-Bin; He, Fei-Fei; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1819
• a: 9.148 ± 0.0018 Å
• b: 10.742 ± 0.002 Å
• c: 23.258 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2285.5 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes