Information card for entry 7154981

Structure parameters

• Chemical name: (2 R ,3 S )-Methyl 1'-benzyl-3-(4-nitrophenyl)-2',5-dioxo-4,5 -dihydro-3H-spiro[furan-2,3'- indoline]-3-carboxylate
• Formula: C26 H20 N2 O7
• Calculated formula: C26 H20 N2 O7
• SMILES: O=N(=O)c1ccc(cc1)[C@]1(C(=O)OC)[C@]2(OC(=O)C1)c1c(N(Cc3ccccc3)C2=O)cccc1
• Title of publication: Catalytic formal cycloadditions between anhydrides and ketones: excellent enantio and diastereocontrol, controllable decarboxylation and the formation of adjacent quaternary stereocentres.
• Authors of publication: Cornaggia, Claudio; Gundala, Sivaji; Manoni, Francesco; Gopalasetty, Nagaraju; Connon, Stephen J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 3040 - 3046
• a: 8.2334 ± 0.0004 Å
• b: 12.873 ± 0.0006 Å
• c: 11.1784 ± 0.0005 Å
• α: 90°
• β: 107.114 ± 0.002°
• γ: 90°
• Cell volume: 1132.32 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.899
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No