Information card for entry 4122878

Structure parameters

• Common name: S2
• Chemical name: S2
• Formula: C19 H18 O3
• Calculated formula: C19 H18 O3
• SMILES: [C@]1(C(=O)c2ccccc2CC1)([C@H](C=O)c1ccccc1)OC
• Title of publication: Diastereo- and Enantioselective Iridium-Catalyzed Allylation of Cyclic Ketone Enolates: Synergetic Effect of Ligands and Barium Enolates.
• Authors of publication: Chen, Wenyong; Chen, Ming; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141030073216002
• a: 10.4253 ± 0.0003 Å
• b: 6.4492 ± 0.0002 Å
• c: 11.5276 ± 0.0004 Å
• α: 90°
• β: 110.011 ± 0.001°
• γ: 90°
• Cell volume: 728.26 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No