Information card for entry 4514232

Structure parameters

• Formula: C26 H26 O6 S
• Calculated formula: C26 H26 O6 S
• SMILES: S(=O)(=O)(OC[C@]1(CCOc2ccccc2C(=O)OC1)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Enantioselective Medium-Ring Lactone Synthesis through an NHC-Catalyzed Intramolecular Desymmetrization of Prochiral 1,3-Diols
• Authors of publication: Wu, Zijun; Wang, Jian
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 7647
• a: 6.2606 ± 0.0006 Å
• b: 7.9157 ± 0.0007 Å
• c: 45.636 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2261.6 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0681
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No