Information card for entry 7061037

Structure parameters

• Common name: (2'R,4'S,5'S)-1''-benzyl-4'-phenyl-5'-(trifluoromethyl)dispiro[indene-2,3'-pyrrolidine-2',3''-indoline]-1,2'',3-trione
• Chemical name: 5a
• Formula: C33 H23 F3 N2 O3
• Calculated formula: C33 H23 F3 N2 O3
• SMILES: FC(F)(F)[C@H]1N[C@]2(C3([C@@H]1c1ccccc1)C(=O)c1c(C3=O)cccc1)C(=O)N(c1c2cccc1)Cc1ccccc1.FC(F)(F)[C@@H]1N[C@@]2(C3([C@H]1c1ccccc1)C(=O)c1c(C3=O)cccc1)C(=O)N(c1c2cccc1)Cc1ccccc1
• 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: 9.52763 ± 0.0001 Å
• b: 22.8402 ± 0.0002 Å
• c: 12.17728 ± 0.00014 Å
• α: 90°
• β: 95.6178 ± 0.001°
• γ: 90°
• Cell volume: 2637.21 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1231
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9972
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No