Information card for entry 4122879

Structure parameters

• Common name: S1
• Chemical name: S1
• Formula: C30 H32 O
• Calculated formula: C30 H32 O
• SMILES: [C@@]1(c2ccccc2CCC[C@@]1(Cc1ccccc1)[C@H](C=C)c1ccccc1)(CC=C)O
• 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: 10.4745 ± 0.0004 Å
• b: 13.2976 ± 0.0005 Å
• c: 33.3082 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4639.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No