Information card for entry 1517420

Structure parameters

• Formula: C27 H20 Br Cl F3 N3 O4
• Calculated formula: C27 H20 Br Cl F3 N3 O4
• SMILES: Brc1ccc([C@]2(N=CN3[C@]2(c2c(N(Cc4ccc(OC)cc4)C3=O)ccc(Cl)c2)C(F)(F)F)C(=O)OC)cc1
• Title of publication: Cinchona Alkaloid Squaramide/AgOAc Cooperatively Catalyzed Diastereo- and Enantioselective Mannich/Cyclization Cascade Reaction of Isocyanoacetates and Cyclic Trifluoromethyl Ketimines.
• Authors of publication: Zhao, Mei-Xin; Bi, Hong-Lei; Jiang, Rong-Hui; Xu, Xu-Wei; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4566
• a: 8.7054 ± 0.0003 Å
• b: 15.5955 ± 0.0005 Å
• c: 38.4153 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5215.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No