Information card for entry 7159571

Structure parameters

• Chemical name: 1-(perfluoroethyl)-1H-indole-2-carboxylic acid
• Formula: C11 H6 F5 N O2
• Calculated formula: C11 H6 F5 N O2
• Title of publication: Rhodium(II)-catalyzed transannulation approach to <i>N</i>-fluoroalkylated indoles.
• Authors of publication: Bakhanovich, Olga; Klepetářová, Blanka; Beier, Petr
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 39
• Pages of publication: 7924 - 7927
• a: 7.6612 ± 0.0003 Å
• b: 8.6533 ± 0.0003 Å
• c: 8.7731 ± 0.0003 Å
• α: 107.81 ± 0.0012°
• β: 94.3444 ± 0.0013°
• γ: 95.6658 ± 0.0013°
• Cell volume: 547.57 ± 0.03 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No