Information card for entry 2008112

Structure parameters

• Chemical name: 2-phenoxymethanesulfonanilide
• Formula: C13 H13 N O3 S
• Calculated formula: C13 H13 N O3 S
• SMILES: S(=O)(=O)(Nc1c(Oc2ccccc2)cccc1)C
• Title of publication: A nimesulide intermediate
• Authors of publication: Chandramohan, Kattamuri; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: IUC9800078
• a: 8.146 ± 0.001 Å
• b: 8.927 ± 0.001 Å
• c: 9.29 ± 0.001 Å
• α: 101.14 ± 0.01°
• β: 100.95 ± 0.01°
• γ: 102.78 ± 0.01°
• Cell volume: 627.01 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No