Information card for entry 4518935

Structure parameters

• Formula: C28 H24 Cl F2 N O3
• Calculated formula: C28 H24 Cl F2 N O3
• SMILES: Clc1c(N[C@H]2[C@@](c3ccc(c4ccccc4)cc3)(C(=O)C=C2)CC(F)(F)C(=O)OCC)cccc1
• Title of publication: Catalytic Asymmetric Radical-Mediated Three-Component Piancatelli-Type Rearrangement of Furylalkenes
• Authors of publication: Xu, Lei; Zhong, Sishi; Yang, Qian; Wei, Jie; Zou, Jiaming; Li, Hongxiang; Cai, Yunfei
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10198 - 10207
• a: 8.6182 ± 0.0004 Å
• b: 7.3866 ± 0.0004 Å
• c: 19.3609 ± 0.001 Å
• α: 90°
• β: 93.692 ± 0.004°
• γ: 90°
• Cell volume: 1229.94 ± 0.11 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No