Information card for entry 2223479

Structure parameters

• Chemical name: methyl 2-[methyl(methylsulfonyl)amino]benzoate
• Formula: C10 H13 N O4 S
• Calculated formula: C10 H13 N O4 S
• SMILES: COC(=O)c1ccccc1N(S(=O)(=O)C)C
• Title of publication: A nonmerohedral twin of methyl 2-[methyl(methylsulfonyl)amino]benzoate
• Authors of publication: Shafiq, Muhammad; Khan, Islam Ullah; Kia, Reza; Arshad, Muhammad Nadeem; Aslam, Maooz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2588
• a: 8.7476 ± 0.0004 Å
• b: 10.2081 ± 0.0004 Å
• c: 13.8377 ± 0.0007 Å
• α: 90°
• β: 108.347 ± 0.003°
• γ: 90°
• Cell volume: 1172.85 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes