Information card for entry 7120254

Structure parameters

• Formula: C21 H16 Br Cl F3 N O4
• Calculated formula: C21 H16 Br Cl F3 N O4
• SMILES: Brc1ccc(cc1)[C@@H]1N(=O)=C([C@]([C@H]1C(=O)c1ccc(Cl)cc1)(C)C(F)(F)F)C(=O)OC
• Title of publication: Copper(I)-Catalyzed Asymmetric Exo-selective [3+2] Cycloaddition of Azomethine Ylides with β-Trifluoromethyl β, β-Disubstituted Enones
• Authors of publication: Zhang, Junliang; Xu, Bing; Zhang, Zhan-Ming; Liu, Bing; Xu, Shan; Zhou, Lu-Jia
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.4648 ± 0.0012 Å
• b: 10.5267 ± 0.0007 Å
• c: 22.6707 ± 0.0015 Å
• α: 90°
• β: 104.961 ± 0.002°
• γ: 90°
• Cell volume: 4257.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No