Information card for entry 7154950

Structure parameters

• Formula: C15 H14 O3 S
• Calculated formula: C15 H14 O3 S
• SMILES: [C@@H]1(O)C(S(=O)c2ccccc2)[C@@H](O)c2ccccc12
• Title of publication: Chemoenzymatic synthesis of enantiopure hydroxy sulfoxides derived from substituted arenes.
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Malone, John F.; Ljubez, Vera; Murphy, Deirdre; Shepherd, Steven D.; Allen, Christopher C. R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2651 - 2664
• a: 5.4884 ± 0.0005 Å
• b: 11.4294 ± 0.0009 Å
• c: 19.5736 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1227.83 ± 0.18 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: 0.0456
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No