Information card for entry 1553786

Structure parameters

• Formula: C27 H23 Cl F3 N O3
• Calculated formula: C27 H23 Cl F3 N O3
• SMILES: Clc1ccc(cc1)C(=O)C[C@]([C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC)(C)C(F)(F)F
• Title of publication: Cu(i)-catalyzed Michael addition of ketiminoesters to β-trifluoromethyl β,β-disubstituted enones: rapid access to 1-pyrrolines bearing a quaternary all-carbon stereocenter
• Authors of publication: Liu, Bing; Zhang, Zhan-Ming; Xu, Bing; Xu, Shan; Wu, Hai-Hong; Liu, Yuanyuan; Zhang, Junliang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1772
• a: 8.5817 ± 0.0002 Å
• b: 10.4128 ± 0.0003 Å
• c: 27.6259 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2468.64 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No