Information card for entry 7061038

Structure parameters

• Common name: (3R,4'S,5'S)-1-benzyl-4'-(naphthalen-2-yl)-2-oxo-5'-(trifluoromethyl)spiro[indoline-3,2'-pyrrolidine]-3',3'-dicarbonitrile
• Chemical name: 3d
• Formula: C31 H21 F3 N4 O
• Calculated formula: C31 H21 F3 N4 O
• 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: 11.6334 ± 0.0006 Å
• b: 6.6182 ± 0.0004 Å
• c: 16.7064 ± 0.0009 Å
• α: 90°
• β: 91.462 ± 0.005°
• γ: 90°
• Cell volume: 1285.84 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 100 kPa
• 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: 0.116
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections: 0.3538
• Weighted residual factors for significantly intense reflections: 0.3428
• Weighted residual factors for all reflections included in the refinement: 0.3538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6196
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No