Information card for entry 7159268

Structure parameters

• Formula: C31 H19 F2 N O
• Calculated formula: C30 H20 F2 N2 O
• SMILES: [nH]1c(c([C@@]2(NC(=O)c3c2cccc3)c2cc(F)cc(F)c2)cc1c1ccccc1)c1ccccc1
• Title of publication: Chiral phosphoric acid-catalyzed Friedel-Crafts reaction of 2,5-disubstituted and 2-monosubstituted pyrroles with isoindolinone-derived ketimines.
• Authors of publication: Beriša, Arben; Gredičak, Matija
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3381 - 3387
• a: 7.4375 ± 0.0001 Å
• b: 14.8172 ± 0.0002 Å
• c: 21.9398 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2417.83 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No