Information card for entry 7158458

Structure parameters

• Chemical name: (3R,3'R,4'S,5'S)-1,1''-Dibenzyl-7-bromo-4'-(3-methyl-4-nitroisoxazol-5-yl)-5'-(trifluoromethyl)dispiro[indoline-3,2'-pyrrolidine-3',3''-indoline]-2,2''-dione
• Formula: C37 H27 Br F3 N5 O5
• Calculated formula: C37 H27 Br F3 N5 O5
• SMILES: FC(F)(F)[C@H]1N[C@@]2(C(=O)N(c3c2cccc3Br)Cc2ccccc2)[C@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@@H]1c1onc(c1N(=O)=O)C
• Title of publication: Asymmetric synthesis of isoxazole and trifluoromethyl-containing 3,2'-pyrrolidinyl dispirooxindoles <i>via</i> squaramide-catalysed [3 + 2] cycloaddition reactions.
• Authors of publication: Li, Tong-Hao; Du, Da-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 817 - 823
• a: 9.7153 ± 0.0009 Å
• b: 14.2963 ± 0.0012 Å
• c: 24.322 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3378.2 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No