Information card for entry 7153044

Structure parameters

• Formula: C20 H22 O3 S
• Calculated formula: C20 H22 O3 S
• SMILES: c1cccc2c1O[C@@]1(C2)CCc2c(c(ccc2)S(C(C)(C)C)=O)O1
• Title of publication: Enantioselective access to benzannulated spiroketals using a chiral sulfoxide auxiliary.
• Authors of publication: Aitken, Harry R. M.; Furkert, Daniel P.; Hubert, Jonathan G.; Wood, James M.; Brimble, Margaret A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 31
• Pages of publication: 5147 - 5155
• a: 10.3509 ± 0.0006 Å
• b: 11.7545 ± 0.0007 Å
• c: 15.0554 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1831.79 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No