Information card for entry 1555852

Structure parameters

• Chemical name: (E)-methyl 3-(1-methyl-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl)acrylate
• Formula: C15 H12 F3 N O3
• Calculated formula: C15 H12 F3 N O3
• SMILES: FC(F)(F)C(=O)c1c2c(/C=C/C(=O)OC)cccc2n(C)c1
• Title of publication: Electronic Nature of Ketone Directing Group as a Key To Control C-2 vs C-4 Alkenylation of Indoles.
• Authors of publication: Lanke, Veeranjaneyulu; Bettadapur, Kiran R.; Prabhu, Kandikere Ramaiah
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5496 - 5499
• a: 28.703 ± 0.003 Å
• b: 13.0666 ± 0.0014 Å
• c: 8.1548 ± 0.0009 Å
• α: 90°
• β: 106.279 ± 0.007°
• γ: 90°
• Cell volume: 2935.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1606
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.3334
• Weighted residual factors for all reflections included in the refinement: 0.352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No