Information card for entry 7150030

Structure parameters

• Common name: stb8b1
• Formula: C11 H14 O2 S
• Calculated formula: C11 H14 O2 S
• SMILES: S1(=O)C[C@H](OC[C@@H]1C)c1ccccc1.S1(=O)C[C@@H](OC[C@H]1C)c1ccccc1
• Title of publication: Stereoselective synthesis of 2,5-disubstituted-1,4-oxathiane S-oxides.
• Authors of publication: Bedford, Simon T.; Grainger, Richard S.; Steed, Jonathan W.; Tisselli, Patrizia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 404 - 406
• a: 10.5744 ± 0.0004 Å
• b: 9.1217 ± 0.0003 Å
• c: 11.7111 ± 0.0004 Å
• α: 90°
• β: 115.825 ± 0.002°
• γ: 90°
• Cell volume: 1016.8 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No