Information card for entry 7213521

Structure parameters

• Chemical name: cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
• Formula: C8 H12 O3 S
• Calculated formula: C8 H12 O3 S
• SMILES: [C@@H]1(O)[C@H](O)C(=CC=C1)CS(=O)C
• Title of publication: Dioxygenase-catalysed mono-, di- and tri-oxygenation of dialkyl sulfides and thioacetals: chemoenzymatic synthesis of enantiopure cis-diol sulfoxides
• Authors of publication: Derek R. Boyd; Narain D. Sharma; Simon A. Haughey; John F. Malone; Alistair W. T. King; Brian T. McMurray; André Alves-Areias; Christopher C. R. Allen; Robert Holt; Howard Dalton
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 3288 - 3296
• a: 5.326 ± 0.001 Å
• b: 8.844 ± 0.001 Å
• c: 18.602 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 876.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No