Information card for entry 1555851

Structure parameters

• Chemical name: (E)-methyl 3-(3-acetyl-1-methyl-1H-indol-2-yl)acrylate
• Formula: C15 H15 N O3
• Calculated formula: C15 H15 N O3
• SMILES: O=C(OC)/C=C/c1c(c2ccccc2n1C)C(=O)C
• 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: 7.236 ± 0.0012 Å
• b: 8.5114 ± 0.0015 Å
• c: 11.77 ± 0.003 Å
• α: 107.206 ± 0.012°
• β: 104.236 ± 0.013°
• γ: 99.256 ± 0.009°
• Cell volume: 649.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.1283
• Weighted residual factors for significantly intense reflections: 0.4228
• Weighted residual factors for all reflections included in the refinement: 0.428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No