Information card for entry 2233726

Structure parameters

• Chemical name: Methyl 4-{[(4-methylphenyl)sulfonyl]amino}benzoate
• Formula: C15 H15 N O4 S
• Calculated formula: C15 H15 N O4 S
• SMILES: S(=O)(=O)(Nc1ccc(cc1)C(=O)OC)c1ccc(cc1)C
• Title of publication: Methyl 4-{[(4-methylphenyl)sulfonyl]amino}benzoate
• Authors of publication: Sohail, Muhammad; Asghar, Muhammad Nadeem; Tahir, M. Nawaz; Shafique, Muhammad; Ashfaq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o666
• a: 7.9332 ± 0.0002 Å
• b: 8.2265 ± 0.0002 Å
• c: 22.7419 ± 0.0005 Å
• α: 90°
• β: 92.769 ± 0.001°
• γ: 90°
• Cell volume: 1482.46 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes