Information card for entry 4033920

Structure parameters

• Chemical name: Dimethyl (3S,5’S)-5-bromo-2-oxo-1’-phenyl-5’-(p-tolyl)-spiro[indoline-3,2’-pyrrolidine]-3’,3’-dicarboxylate
• Formula: C28 H25 Br N2 O5
• Calculated formula: C28 H25 Br N2 O5
• SMILES: Brc1cc2c(NC(=O)[C@@]32N([C@H](c2ccc(cc2)C)CC3(C(=O)OC)C(=O)OC)c2ccccc2)cc1
• Title of publication: Stereocontrolled [3+2] Cycloaddition of Donor-Acceptor Cyclopropanes to Iminooxindoles: Access to Spiro[oxindole-3,2'-pyrrolidines].
• Authors of publication: Akaev, Andrey A.; Bezzubov, Stanislav I.; Desyatkin, Victor G.; Vorobyeva, Nataliya S.; Majouga, Alexander G.; Melnikov, Mikhail Ya; Budynina, Ekaterina M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3340 - 3356
• a: 9.3745 ± 0.0004 Å
• b: 13.6791 ± 0.0005 Å
• c: 19.4916 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2499.5 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No