Information card for entry 7245525

Structure parameters

• Formula: C26 H20 F3 N3 O2
• Calculated formula: C26 H20 F3 N3 O2
• SMILES: FC(F)(F)[C@H]([C@@H]1c2ccccc2NC1=O)c1c(nn(c1O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Organocatalytic diastereo- and enantioselective conjugate addition of pyrazol-3-ones to 3-trifluoroethylidene oxindoles with a newly developed squaramide catalyst
• Authors of publication: Han, Zhao; Jin, Jiaping; Woldegiorgis, Alemayehu Gashaw; Lin, Xufeng
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 27012 - 27021
• a: 11.5944 ± 0.0005 Å
• b: 7.9944 ± 0.0004 Å
• c: 11.8474 ± 0.0005 Å
• α: 90°
• β: 101.879 ± 0.002°
• γ: 90°
• Cell volume: 1074.62 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No