Information card for entry 7153242

Structure parameters

• Formula: C14 H18 O4 S
• Calculated formula: C14 H18 O4 S
• SMILES: O[C@H]1CC(=O)C[C@H]1SCc1cc(OC)c(OC)cc1
• Title of publication: The thio-adduct facilitated, enzymatic kinetic resolution of 4-hydroxycyclopentenone and 4-hydroxycyclohexenone.
• Authors of publication: O'Byrne, Aisling; Murray, Cian; Keegan, Dearbhla; Palacio, Carole; Evans, Paul; Morgan, Ben S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 539 - 545
• a: 11.6708 ± 0.0009 Å
• b: 11.6708 ± 0.0009 Å
• c: 8.9661 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1057.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0735
• 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