Information card for entry 1566901

Structure parameters

• Formula: C23 H18 Cl F3 O3
• Calculated formula: C23 H18 Cl F3 O3
• SMILES: Clc1ccc(C#C[C@]2(C(=O)OC)Cc3c(C(=O)[C@H]2CC(F)(F)F)cc(cc3)C)cc1.Clc1ccc(C#C[C@@]2(C(=O)OC)Cc3c(C(=O)[C@@H]2CC(F)(F)F)cc(cc3)C)cc1
• Title of publication: Radical 1,2,3-Tricarbofunctionalization of α-Vinyl-β-Ketoesters Enabled by Carbon Shift from All-carbon Quaternary Center
• Authors of publication: Zhang, Qi; Chiou, Mong-Feng; Ye, Changqing; Yuan, Xiaobin; Li, Yajun; Bao, Hongli
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 12.5234 ± 0.0006 Å
• b: 9.7432 ± 0.0005 Å
• c: 17.5168 ± 0.0009 Å
• α: 90°
• β: 97.018 ± 0.005°
• γ: 90°
• Cell volume: 2121.35 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No