Information card for entry 7158844

Structure parameters

• Formula: C32 H26 N4 O5
• Calculated formula: C32 H26 N4 O5
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3cc(C)ccc13)C1=C(C(=O)N(C)C1=O)N(c1ccccc1)[C@@H]1C(=O)N(C)C(=O)[C@H]21.c1ccccc1CN1C(=O)[C@]2(c3cc(C)ccc13)C1=C(C(=O)N(C)C1=O)N(c1ccccc1)[C@H]1C(=O)N(C)C(=O)[C@@H]21
• 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: 9.0131 ± 0.0009 Å
• b: 10.5429 ± 0.0011 Å
• c: 14.4302 ± 0.0014 Å
• α: 88.781 ± 0.003°
• β: 86.492 ± 0.003°
• γ: 74.875 ± 0.003°
• Cell volume: 1321.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No