Information card for entry 7247785

Structure parameters

• Formula: C22 H15 F4 N S
• Calculated formula: C22 H15 F4 N S
• SMILES: S(C1=Nc2c(C1(c1ccccc1)c1ccccc1)cc(F)cc2)CC(F)(F)F
• 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: 6.8631 ± 0.0003 Å
• b: 16.0474 ± 0.0005 Å
• c: 16.9025 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.56 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No