Information card for entry 7158841

Structure parameters

• Formula: C33 H30 Cl3 N3 O5
• Calculated formula: C33 H30 Cl3 N3 O5
• SMILES: N1(c2c([C@@]3(C4=C(N(c5ccc(cc5)C)C[C@@H]3C(=O)OC)C(=O)N(C4=O)C)C1=O)cc(cc2)C)Cc1ccccc1.C(Cl)(Cl)Cl.N1(c2c([C@]3(C4=C(N(c5ccc(cc5)C)C[C@H]3C(=O)OC)C(=O)N(C4=O)C)C1=O)cc(cc2)C)Cc1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Efficient Construction of Diverse Spiro[indoline-3,4'-pyrrolo[3,4-b]pyridines] via [3+3] Cycloaddition of MBH Carbonates of Isatin with β-Enamino Maleimides
• Authors of publication: Pan, Liu-Na; Sun, Jing; Liu, Xue-Yan; Yan, Chaoguo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 13.014 ± 0.0014 Å
• b: 11.128 ± 0.0011 Å
• c: 21.958 ± 0.003 Å
• α: 90°
• β: 94.274 ± 0.004°
• γ: 90°
• Cell volume: 3171.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• 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: 0.1313
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No