Information card for entry 7129319

Structure parameters

• Formula: C29 H18 F3 N O2
• Calculated formula: C29 H18 F3 N O2
• SMILES: O=C([C@H]([C@@]1(NC(=O)c2c1cccc2)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccccc1
• Title of publication: Enantioselective construction of a tetrasubstituted stereocenter in isoindolinones via an organocatalyzed reaction between ketones and 3-hydroxyisoindolinones
• Authors of publication: Matišić, Mateja; Gredičak, Matija
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 12.9864 ± 0.0002 Å
• b: 12.9864 ± 0.0002 Å
• c: 28.774 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4852.64 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No