Information card for entry 7203937

Structure parameters

• Formula: C12 H14 O3 S2
• Calculated formula: C12 H14 O3 S2
• SMILES: [C@@H]12CC(C)(C[C@@H]1S2=O)S(=O)(=O)c1ccccc1.[C@H]12CC(C)(C[C@H]1S2=O)S(=O)(=O)c1ccccc1
• 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: 6.2928 ± 0.0009 Å
• b: 19.505 ± 0.003 Å
• c: 10.367 ± 0.002 Å
• α: 90°
• β: 96.581 ± 0.014°
• γ: 90°
• Cell volume: 1264.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0625
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.0969
• Goodness-of-fit parameter for all reflections: 1.16
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No