Information card for entry 1553785

Structure parameters

• Formula: C26 H25 F3 N O S
• Calculated formula: C26 H25 F3 N O S
• SMILES: S(c1ccc(cc1)[C@@H]1N[C@@H]([C@](C1)(C(F)(F)F)C)C(O)(c1ccccc1)c1ccccc1)C
• 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: 23.66 ± 0.002 Å
• b: 10.2673 ± 0.001 Å
• c: 10.5398 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2560.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No