Information card for entry 4514667

Structure parameters

• Formula: C18 H14 Br F3 N2 O3
• Calculated formula: C18 H14 Br F3 N2 O3
• SMILES: Brc1cc2c(cc1)[nH]cc2[C@@](c1ccc(cc1)OC)(CN(=O)=O)C(F)(F)F
• Title of publication: Enantioselective Friedel‒Crafts Alkylation Reaction of Indoles with α-Trifluoromethylated β-Nitrostyrenes Catalyzed by Chiral BINOL Metal Phosphate
• Authors of publication: Ibáñez, Ignacio; Kaneko, Mio; Kamei, Yuto; Tsutsumi, Ryosuke; Yamanaka, Masahiro; Akiyama, Takahiko
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 6903
• a: 9.89 ± 0.003 Å
• b: 9.938 ± 0.003 Å
• c: 18.564 ± 0.005 Å
• α: 90°
• β: 101.954 ± 0.004°
• γ: 90°
• Cell volume: 1785 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No