Information card for entry 2219703

Structure parameters

• Common name: 2-(1-oxo-2-pyridylsulfanylmethyl)durene
• Chemical name: 2-(2,3,5,6-Tetramethylbenzylsulfanyl)pyridine N-oxide
• Formula: C16 H19 N O S
• Calculated formula: C16 H19 N O S
• SMILES: c1(ccccn1=O)SCc1c(c(cc(c1C)C)C)C
• Title of publication: 2-(2,3,5,6-Tetramethylbenzylsulfanyl)pyridine <i>N</i>-oxide
• Authors of publication: Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Jebaraj Devadasan, J.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1975
• a: 16.601 ± 0.006 Å
• b: 9.1562 ± 0.0008 Å
• c: 9.696 ± 0.004 Å
• α: 90°
• β: 106.098 ± 0.016°
• γ: 90°
• Cell volume: 1416 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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 all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes