Information card for entry 4120229

Structure parameters

• Formula: C25 H21 Br O4
• Calculated formula: C25 H21 Br O4
• SMILES: Brc1cc2[C@H]3[C@@H](c4c(cc(OC)c(OC)c4)[C@@H](Oc2cc1)C3)C(=O)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: 7.485 ± 0.0015 Å
• b: 8.276 ± 0.0017 Å
• c: 34.345 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2127.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1434
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No