Information card for entry 7247787

Structure parameters

• Formula: C17 H13 F3 N O
• Calculated formula: C17 H13 F3 N O
• SMILES: FC(F)(F)COC1=Nc2c(/C1=C\c1ccccc1)cccc2
• Title of publication: Metal- and additive-free TfOH catalyzed chemoselective O- and S-trifluoroethylation of oxindoles, isoindolines and thio-oxindoles
• Authors of publication: Lamba, Manisha; Singh, Prasoon Raj; Bhatt, Shubham; Goswami, Avijit
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 448 - 455
• a: 10.0648 ± 0.0008 Å
• b: 11.6308 ± 0.0008 Å
• c: 13.8611 ± 0.001 Å
• α: 68.976 ± 0.002°
• β: 87.671 ± 0.003°
• γ: 69.921 ± 0.002°
• Cell volume: 1416.21 ± 0.18 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0737
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No