Information card for entry 7153243

Structure parameters

• Formula: C17 H22 O5 S
• Calculated formula: C17 H22 O5 S
• SMILES: C1C(=O)CC[C@@H](OC(=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: 7.6102 ± 0.0009 Å
• b: 8.2782 ± 0.001 Å
• c: 8.3471 ± 0.0009 Å
• α: 111.026 ± 0.002°
• β: 99.798 ± 0.002°
• γ: 115.264 ± 0.002°
• Cell volume: 410.05 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No