Information card for entry 7158845

Structure parameters

• Formula: C29 H28 N4 O5
• Calculated formula: C29 H28 N4 O5
• SMILES: c1ccccc1N1C2=C(C(=O)N(C2=O)C)[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)C)C(=O)N(CCCC)c1c2cc(C)cc1.c1ccccc1N1C2=C(C(=O)N(C2=O)C)[C@]2([C@@H]3[C@H]1C(=O)N(C3=O)C)C(=O)N(CCCC)c1c2cc(C)cc1
• 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: 9.6086 ± 0.001 Å
• b: 29.328 ± 0.003 Å
• c: 9.6428 ± 0.0011 Å
• α: 90°
• β: 101.287 ± 0.003°
• γ: 90°
• Cell volume: 2664.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No