Information card for entry 4036406

Structure parameters

• Formula: C20 H15 Br F3 N O3
• Calculated formula: C20 H15 Br F3 N O3
• SMILES: Brc1cccc(c1)C(=O)C[C@H](C(F)(F)F)[C@@]([N]#[C])(c1ccccc1)C(=O)OC
• Title of publication: Cinchona Alkaloid Squaramide-Catalyzed Asymmetric Michael Addition of α-Aryl Isocyanoacetates to β-Trifluoromethylated Enones and Its Applications in the Synthesis of Chiral β-Trifluoromethylated Pyrrolines.
• Authors of publication: Zhao, Mei-Xin; Zhu, Hui-Kai; Dai, Tong-Lei; Shi, Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11330 - 11338
• a: 22.1075 ± 0.001 Å
• b: 7.7997 ± 0.0003 Å
• c: 22.3762 ± 0.001 Å
• α: 90°
• β: 92.119 ± 0.002°
• γ: 90°
• Cell volume: 3855.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No