Information card for entry 2221716

Structure parameters

• Chemical name: Methyl 5-bromo-2-[methyl(methylsulfonyl)amino]benzoate
• Formula: C10 H12 Br N O4 S
• Calculated formula: C10 H12 Br N O4 S
• SMILES: Brc1ccc(N(S(=O)(=O)C)C)c(c1)C(=O)OC
• Title of publication: Methyl 5-bromo-2-[methyl(methylsulfonyl)amino]benzoate
• Authors of publication: Shafiq, Muhammad; Tahir, M. Nawaz; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Khan, Muneeb Hayat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o955
• a: 6.0798 ± 0.0001 Å
• b: 10.7853 ± 0.0003 Å
• c: 19.5206 ± 0.0004 Å
• α: 90°
• β: 90.306 ± 0.001°
• γ: 90°
• Cell volume: 1280 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes