Information card for entry 7247788

Structure parameters

• Formula: C28 H26 Br F3 N O
• Calculated formula: C28 H26 Br F3 N O
• SMILES: Brc1c(c2c(cc(cc2C)C)C)cc2[nH]c(OCC(F)(F)F)c(c2c1)c1c(cc(cc1C)C)C
• 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: 7.9716 ± 0.0002 Å
• b: 10.9315 ± 0.0003 Å
• c: 15.7731 ± 0.0004 Å
• α: 75.98 ± 0.001°
• β: 78.693 ± 0.001°
• γ: 81.338 ± 0.001°
• Cell volume: 1299.96 ± 0.06 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No