Information card for entry 1540622

Structure parameters

• Formula: C27 H20 Cl F3 N2 O3
• Calculated formula: C27 H20 Cl F3 N2 O3
• SMILES: Clc1ccc2N(C(=O)N[C@@](c2c1)(C(F)(F)F)c1c(O)c2ccccc2cc1)Cc1ccc(OC)cc1
• Title of publication: A Quinine-Squaramide Catalyzed Enantioselective Aza-Friedel-Crafts Reaction of Cyclic Trifluoromethyl Ketimines with Naphthols and Electron-Rich Phenols.
• Authors of publication: Zhou, Ding; Huang, Zheng; Yu, Xueting; Wang, Youxin; Li, Jian; Wang, Wei; Xie, Hexin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5554 - 5557
• a: 19.9301 ± 0.0018 Å
• b: 11.6169 ± 0.001 Å
• c: 12.0116 ± 0.0011 Å
• α: 90°
• β: 106.035 ± 0.002°
• γ: 90°
• Cell volume: 2672.8 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.051
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No