Information card for entry 7061039

Structure parameters

• Common name: (-)-3l (major)
• Chemical name: ethyl (3R,3'S,4'S,5'S)-1-benzyl-3'-cyano-2-oxo-4'-phenyl-5'-(trifluoromethyl)spiro[indoline-3,2'-pyrrolidine]-3'-carboxylate
• Formula: C29 H24 F3 N3 O3
• Calculated formula: C29 H24 F3 N3 O3
• SMILES: FC(F)(F)[C@H]1N[C@@]2(C(=O)N(c3c2cccc3)Cc2ccccc2)[C@@]([C@@H]1c1ccccc1)(C#N)C(=O)OCC
• Title of publication: Enantioselective organocatalytic formal [3+2]-cycloaddition of isatin-derived ketimines with benzylidenemalononitriles and benzylidineindanones
• Authors of publication: Duffy, Conor; Roe, William E.; Harkin, Aislinn M.; McNamee, Ryan; Knipe, Peter C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 22034 - 22038
• a: 11.8475 ± 0.00001 Å
• b: 13.5471 ± 0.00001 Å
• c: 15.2567 ± 0.000014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2448.69 ± 0.004 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 100 kPa
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for all reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No