Information card for entry 2218082

Structure parameters

• Chemical name: 2-(Benzylsulfanyl)pyridine N-oxide
• Formula: C12 H11 N O S
• Calculated formula: C12 H11 N O S
• SMILES: c1(ccccn1=O)SCc1ccccc1
• Title of publication: 2-(Benzylsulfanyl)pyridine <i>N</i>-oxide
• Authors of publication: Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Johnson Jeyakumar, H.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o928
• a: 5.7277 ± 0.0002 Å
• b: 15.876 ± 0.0003 Å
• c: 11.6498 ± 0.0004 Å
• α: 90°
• β: 97.816 ± 0.002°
• γ: 90°
• Cell volume: 1049.51 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes