Information card for entry 7150031

Structure parameters

• Common name: stb8b2
• Formula: C11 H14 O2 S
• Calculated formula: C11 H14 O2 S
• SMILES: S1(C[C@H](OC[C@H]1C)c1ccccc1)=O
• 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: 7.5387 ± 0.0005 Å
• b: 6 ± 0.0005 Å
• c: 11.4544 ± 0.0008 Å
• α: 90°
• β: 91.308 ± 0.005°
• γ: 90°
• Cell volume: 517.97 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.2717
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No