Information card for entry 4034878

Structure parameters

• Chemical name: 2-((1E,3E)-4-(4-chlorophenyl)buta-1,3-dien-1-yl)-1-tosyl-1H-indole
• Formula: C31 H24 Cl N O2 S
• Calculated formula: C31 H24 Cl N O2 S
• SMILES: Clc1ccc(/C=C/C=C/c2n(S(=O)(=O)c3ccc(cc3)C)c3c(c2c2ccccc2)cccc3)cc1
• Title of publication: Intramolecular Palladium-Catalyzed Oxidative Amination of Furans: Synthesis of Functionalized Indoles.
• Authors of publication: Makarov, Anton S.; Uchuskin, Maxim G.; Gevorgyan, Vladimir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 14010 - 14021
• a: 19.084 ± 0.004 Å
• b: 7.094 ± 0.0012 Å
• c: 19.804 ± 0.003 Å
• α: 90°
• β: 104.739 ± 0.018°
• γ: 90°
• Cell volume: 2592.9 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 6
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No