Information card for entry 7203939

Structure parameters

• Formula: C8 H12 O2 S
• Calculated formula: C8 H12 O2 S
• SMILES: S(=O)(=O)(C)C1=C[C@@H]2CC[C@H]1C2
• Title of publication: Concerning the synthesis and enantioselective rearrangements of episulfoxides
• Authors of publication: Blake, Alexander J.; Cooke, Paul A.; Kendall, Jackie D.; Simpkins, Nigel S.; Westaway, Susan M.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 153
• a: 6.101 ± 0.002 Å
• b: 8.826 ± 0.004 Å
• c: 7.894 ± 0.003 Å
• α: 90°
• β: 98.54 ± 0.03°
• γ: 90°
• Cell volume: 420.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No