Information card for entry 1553787

Structure parameters

• Formula: C15 H16 F3 N O2 S
• Calculated formula: C15 H16 F3 N O2 S
• SMILES: S(c1ccc(cc1)C1=N[C@@H]([C@](C1)(C(F)(F)F)C)C(=O)OC)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: 6.2282 ± 0.0002 Å
• b: 7.0351 ± 0.0002 Å
• c: 36.2461 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1588.16 ± 0.09 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: 0.0481
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No