Information card for entry 4032564

Structure parameters

• Formula: C13 H6 F9 N O
• Calculated formula: C13 H6 F9 N O
• SMILES: FC(F)(C(F)(F)C(F)(F)F)C(F)(F)/C=C/1c2ccccc2NC1=O
• Title of publication: Access to Perfluoroalkyl-Substituted Enones and Indolin-2-ones via Multicomponent Pd-Catalyzed Carbonylative Reactions.
• Authors of publication: Yin, Hongfei; Skrydstrup, Troels
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6474 - 6481
• a: 14.847 ± 0.019 Å
• b: 5.161 ± 0.007 Å
• c: 51.87 ± 0.07 Å
• α: 90°
• β: 91.829 ± 0.013°
• γ: 90°
• Cell volume: 3973 ± 9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1596
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No