Information card for entry 7063108

Structure parameters

• Formula: C25 H20 F3 N O5
• Calculated formula: C25 H20 F3 N O5
• SMILES: FC(F)(F)c1cc([C@@](O)([C@@]2(NC(=O)c3c2cccc3)c2ccc(OC)cc2)C(=O)OC)ccc1.FC(F)(F)c1cc([C@](O)([C@]2(NC(=O)c3ccccc23)c2ccc(OC)cc2)C(=O)OC)ccc1
• Title of publication: Efficient synthesis of bioactive isoindolinone derivatives containing continuous quaternary carbons by intermolecular OH transfer
• Authors of publication: He, Yingying; Li, Hongtao; Song, Longlong; Chen, Lili; Liu, Shunying
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 17
• Pages of publication: 7754 - 7760
• a: 8.2517 ± 0.0002 Å
• b: 20.7292 ± 0.0007 Å
• c: 13.3563 ± 0.0005 Å
• α: 90°
• β: 102.561 ± 0.003°
• γ: 90°
• Cell volume: 2229.93 ± 0.13 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0862
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No