Information card for entry 4119396

Structure parameters

• Formula: C11 H10 F3 N O4
• Calculated formula: C11 H10 F3 N O4
• SMILES: FC(F)(F)C(=C\N(=O)=O)\c1cc(OC)c(OC)cc1
• 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: 8.8546 ± 0.0003 Å
• b: 17.3446 ± 0.0008 Å
• c: 7.9641 ± 0.0004 Å
• α: 90°
• β: 99.077 ± 0.004°
• γ: 90°
• Cell volume: 1207.81 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No