Information card for entry 7213518

Structure parameters

• Chemical name: (1S,2S)-2-phenyl-1,3-dithiane-1-oxide
• Formula: C10 H12 O S2
• Calculated formula: C10 H12 O S2
• SMILES: S1(=O)[C@H](SCCC1)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: 5.6341 ± 0.0017 Å
• b: 10.142 ± 0.004 Å
• c: 18.013 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1029.3 ± 0.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No