Information card for entry 7154951

Structure parameters

• Formula: C15 H14 O3 S
• Calculated formula: C15 H14 O3 S
• SMILES: [C@@H]1(O)[C@@H](O)[C@H](S(=O)c2ccccc2)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: 7.292 ± 0.002 Å
• b: 11.75 ± 0.003 Å
• c: 14.698 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.3 ± 0.6 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: 0.0795
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No