Information card for entry 2220235

Structure parameters

• Chemical name: Methyl (4-bromobenzenesulfonamido)acetate
• Formula: C9 H10 Br N O4 S
• Calculated formula: C9 H10 Br N O4 S
• SMILES: Brc1ccc(S(=O)(=O)NCC(=O)OC)cc1
• Title of publication: Methyl (4-bromobenzenesulfonamido)acetate
• Authors of publication: Arshad, Muhammad Nadeem; Tahir, M. Nawaz; Khan, Islam Ullah; Ahmad, Ejaz; Shafiq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2380
• a: 6.0451 ± 0.0002 Å
• b: 7.0369 ± 0.0002 Å
• c: 13.8695 ± 0.0005 Å
• α: 83.866 ± 0.002°
• β: 81.19 ± 0.001°
• γ: 87.027 ± 0.002°
• Cell volume: 579.31 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes