Information card for entry 2221097

Structure parameters

• Chemical name: Methyl 2-(<i>N</i>-methoxycarbonylmethyl-<i>N</i>-methylsulfamoyl)benzoate
• Formula: C12 H15 N O6 S
• Calculated formula: C12 H15 N O6 S
• SMILES: S(=O)(=O)(N(CC(=O)OC)C)c1ccccc1C(=O)OC
• Title of publication: Methyl 2-(<i>N</i>-methoxycarbonylmethyl-<i>N</i>-methylsulfamoyl)benzoate
• Authors of publication: Ahmad, Naeem; Tahir, M. Nawaz; Shahwar, Durre; Khan, Muhammad Akmal; Sana, Uzma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o449
• a: 8.583 ± 0.0003 Å
• b: 9.0966 ± 0.0003 Å
• c: 18.3329 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1431.36 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes