Information card for entry 4120228

Structure parameters

• Formula: C31 H32 O4
• Calculated formula: C31 H32 O4
• SMILES: O=C([C@H]1[C@H]2C[C@](Oc3c2cccc3)(c2cc(OC)c(OC)cc12)C1CCCCC1)c1ccccc1
• Title of publication: Asymmetric Cascade Annulation Based on Enantioselective Oxa-Diels-Alder Cycloaddition of in Situ Generated Isochromenyliums by Cooperative Binary Catalysis of Pd(OAc)2 and (S)-Trip
• Authors of publication: Shu-Yan Yu; Hao Zhang; Yang Gao; Lei Mo; Shaozhong Wang; Zhu-Jun Yao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11402 - 11407
• a: 13.1073 ± 0.0019 Å
• b: 13.1073 ± 0.0019 Å
• c: 12.63 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1879.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No