Information card for entry 7152595

Structure parameters

• Formula: C28 H22 F6 O6 S
• Calculated formula: C28 H22 F6 O6 S
• SMILES: S1[C@@H]([C@@H](c2ccccc12)OC(=O)[C@@](OC)(C(F)(F)F)c1ccccc1)OC(=O)[C@@](OC)(C(F)(F)F)c1ccccc1
• Title of publication: Toluene dioxygenase-catalyzed cis-dihydroxylation of benzo[b]thiophenes and benzo[b]furans: synthesis of benzo[b]thiophene 2,3-oxide.
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Brannigan, Ian N.; Evans, Timothy A.; Haughey, Simon A.; McMurray, Brian T.; Malone, John F.; McIntyre, Peter B. A.; Stevenson, Paul J.; Allen, Christopher C. R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 7292 - 7304
• a: 10.186 ± 0.003 Å
• b: 12.692 ± 0.004 Å
• c: 10.984 ± 0.003 Å
• α: 90°
• β: 93.75 ± 0.02°
• γ: 90°
• Cell volume: 1417 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1793
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No