Information card for entry 7128920

Structure parameters

• Formula: C12 H10 F6 N2 O4
• Calculated formula: C12 H10 F6 N2 O4
• SMILES: FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O.n1(ccc2ccc[nH+]c12)C
• Title of publication: Iridium-catalyzed C3-selective asymmetric allylation of 7-azaindoles with secondary allylic alcohols.
• Authors of publication: Sawano, Takahiro; Matsui, Takeshi; Koga, Marina; Ishikawa, Eri; Takeuchi, Ryo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 76
• Pages of publication: 9684 - 9687
• a: 7.449 ± 0.005 Å
• b: 10.164 ± 0.008 Å
• c: 11.085 ± 0.006 Å
• α: 115.47 ± 0.02°
• β: 98.08 ± 0.02°
• γ: 92.02 ± 0.03°
• Cell volume: 745.9 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1356
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No