Information card for entry 2237298

Structure parameters

• Chemical name: Methyl 2-bromo-3-(4-chlorobenzenesulfonamido)benzoate
• Formula: C14 H11 Br Cl N O4 S
• Calculated formula: C14 H11 Br Cl N O4 S
• SMILES: COC(=O)c1cccc(c1Br)NS(=O)(=O)c1ccc(cc1)Cl
• Title of publication: Methyl 2-bromo-3-(4-chlorobenzenesulfonamido)benzoate
• Authors of publication: Ghafoor, Ahmad Z.; Chang, Brian; King, Christopher L.; Butcher, Ray J.; Kulkarni, Amol A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o311
• a: 7.9206 ± 0.0002 Å
• b: 9.46 ± 0.0003 Å
• c: 20.0915 ± 0.0006 Å
• α: 90°
• β: 94.505 ± 0.003°
• γ: 90°
• Cell volume: 1500.78 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes