Information card for entry 4514668

Structure parameters

• Formula: C38 H27 Br3 N2 O3
• Calculated formula: C38 H27 Br3 N2 O3
• SMILES: Brc1ccc(C(=O)N(C[C@](c2ccccc2)(c2cn(C(=O)c3ccc(Br)cc3)c3c2cccc3)C)C(=O)c2ccc(Br)cc2)cc1
• 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: 6.8271 ± 0.001 Å
• b: 16.06 ± 0.002 Å
• c: 29.396 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3223.1 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0745
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No