Information card for entry 2012519

Structure parameters

• Chemical name: N-(3-phenoxy-4-pyridyl)methanesulfonamide
• Formula: C12 H12 N2 O3 S
• Calculated formula: C12 H12 N2 O3 S
• SMILES: c1cccc(c1)OC1=CNC=CC1=NS(=O)(=O)C
• Title of publication: <i>N</i>-(3-Phenoxy-4-pyridinio)methanesulfonamidate
• Authors of publication: Michaux, Catherine; Charlier, Caroline; Julémont, Fabien; Dogné, Jean-Michel; de Leval, Xavier; Norberg, Bernadette; Pirotte, Bernard; Durant, François
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o88 - o89
• a: 8.059 ± 0.001 Å
• b: 12.116 ± 0.001 Å
• c: 24.744 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2416.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes