Information card for entry 2235186

Structure parameters

• Chemical name: 2-(Pyridin-2-yl)-1,3-oxathiane
• Formula: C9 H11 N O S
• Calculated formula: C9 H11 N O S
• SMILES: S1C(OCCC1)c1ncccc1
• Title of publication: 2-(Pyridin-2-yl)-1,3-oxathiane
• Authors of publication: Turner, David; Fratini, Albert; Turro, Claudia; Check, Michael; Hunter, Chad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1675
• a: 7.5329 ± 0.0003 Å
• b: 11.8099 ± 0.0005 Å
• c: 9.7632 ± 0.0004 Å
• α: 90°
• β: 92.94 ± 0.003°
• γ: 90°
• Cell volume: 867.42 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes