Information card for entry 7213520

Structure parameters

• Chemical name: (1S,2S)-2-phenyl-1,3-dithiolane-1-oxide
• Formula: C9 H10 O S2
• Calculated formula: C9 H10 O S2
• SMILES: S1(=O)[C@H](SCC1)c1ccccc1
• 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: 6.2383 ± 0.0005 Å
• b: 8.6358 ± 0.0007 Å
• c: 17.1061 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 921.55 ± 0.13 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: 0.0324
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No