Information card for entry 2239537

Structure parameters

• Common name: 4-[(2-Carboxyphenyl)sulfanyl]pyridine <i>N</i>-oxide
• Chemical name: 2-[(1-Oxidopyridin-4-yl)sulfanyl]benzoic acid
• Formula: C12 H9 N O3 S
• Calculated formula: C12 H9 N O3 S
• SMILES: S(c1ccn(=O)cc1)c1c(C(=O)O)cccc1
• Title of publication: 2-[(1-Oxidopyridin-4-yl)sulfanyl]benzoic acid
• Authors of publication: Moreno-Fuquen, Rodolfo; Valencia, Leidy; Ellena, Javier
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o644
• a: 8.9894 ± 0.0008 Å
• b: 5.7373 ± 0.0003 Å
• c: 22.5855 ± 0.0018 Å
• α: 90°
• β: 111.348 ± 0.004°
• γ: 90°
• Cell volume: 1084.92 ± 0.14 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes