Information card for entry 4119397

Structure parameters

• Formula: C17 H12 Br F3 N2 O2
• Calculated formula: C17 H12 Br F3 N2 O2
• SMILES: Brc1ccc2[nH]cc(c2c1)[C@](CN(=O)=O)(C(F)(F)F)c1ccccc1
• Title of publication: Highly Enantioselective Construction of Trifluoromethylated All-Carbon Quaternary Stereocenters via Nickel-Catalyzed Friedel-Crafts Alkylation Reaction
• Authors of publication: Jian-Rong Gao; Hao Wu; Bin Xiang; Wu-Bin Yu; Liang Han; Yi-Xia Jia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2983 - 2986
• a: 10.5992 ± 0.0007 Å
• b: 14.6639 ± 0.0006 Å
• c: 21.9076 ± 0.0009 Å
• α: 90°
• β: 91.138 ± 0.005°
• γ: 90°
• Cell volume: 3404.3 ± 0.3 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 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: 0.1332
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No