Information card for entry 7158300

Structure parameters

• Formula: C29 H24 Br F3 N2 O5
• Calculated formula: C29 H24 Br F3 N2 O5
• SMILES: Brc1ccc([C@@H]2[C@]3([C@@]4(C(=O)Nc5c4cccc5)N[C@H]2C(F)(F)F)C(=O)c2c(cccc2)O3)cc1.C(=O)(C)OCC
• Title of publication: Dinuclear zinc-catalyzed enantioselective formal [3 + 2] cycloaddition of <i>N</i>-2,2,2-trifluoroethylisatin ketimines with low reactivity aurone derivatives.
• Authors of publication: Wang, Rui-Li; Jia, Shi-Kun; Guo, Ya-Jun; Yi, Yang; Hua, Yuan-Zhao; Lu, Hui-Jie; Wang, Min-Can
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 39
• Pages of publication: 8492 - 8496
• a: 7.0824 ± 0.0005 Å
• b: 9.9984 ± 0.0008 Å
• c: 11.3089 ± 0.0009 Å
• α: 113.621 ± 0.008°
• β: 101.541 ± 0.007°
• γ: 100.342 ± 0.007°
• Cell volume: 688.15 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No