Information card for entry 7247789

Structure parameters

• Formula: C23 H18 F3 N S
• Calculated formula: C23 H18 F3 N S
• SMILES: S(C1=Nc2c(C1(c1ccccc1)c1ccccc1)cc(cc2)C)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: 7.0705 ± 0.0006 Å
• b: 16.8461 ± 0.0016 Å
• c: 32.575 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3880 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No