Information card for entry 4120227

Structure parameters

• Formula: C31 H32 O4
• Calculated formula: C31 H32 O4
• SMILES: O=C([C@H]1[C@H]2[C@H]([C@H](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: 7.4734 ± 0.0015 Å
• b: 12.225 ± 0.002 Å
• c: 27.512 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No