Information card for entry 7213519

Structure parameters

• Chemical name: cis-(1S,2R)-3-(1'S,2'S-1'-oxo-1',3'-dithian-2'-yl)cyclohexa-3,5-diene-1,2-diol
• Formula: C10 H14 O3 S2
• Calculated formula: C10 H14 O3 S2
• SMILES: [C@@H]1(O)[C@H](O)C(=CC=C1)[C@@H]1S(=O)CCCS1
• 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: 5.2634 ± 0.0007 Å
• b: 10.0356 ± 0.0014 Å
• c: 10.9997 ± 0.0015 Å
• α: 90°
• β: 97.184 ± 0.002°
• γ: 90°
• Cell volume: 576.46 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No