Information card for entry 4109562

Structure parameters

• Formula: C32 H32 O3
• Calculated formula: C32 H32 O3
• SMILES: O=C(O[C@@H]([C@H]([C@H](C=C)c1ccccc1)C)c1ccccc1)[C@@H](C)c1cc2ccc(OC)cc2cc1
• Title of publication: Highly Regio-, Diastereo-, and Enantioselective Pd-Catalyzed Allylic Alkylation of Acyclic Ketone Enolates with Monosubstituted Allyl Substrates
• Authors of publication: Wen-Hua Zheng; Bao-Hui Zheng; Yan Zhang; Xue-Long Hou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7718 - 7719
• a: 9.675 ± 0.002 Å
• b: 6.0983 ± 0.0013 Å
• c: 22.524 ± 0.005 Å
• α: 90°
• β: 102.402 ± 0.003°
• γ: 90°
• Cell volume: 1297.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0891
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No