Information card for entry 7158839

Structure parameters

• Formula: C32 H29 N3 O5
• Calculated formula: C32 H29 N3 O5
• SMILES: c1cc(C)ccc1N1C2=C(C(=O)N(C2=O)C)[C@]2([C@H](C1)C(=O)OC)C(=O)N(Cc1ccccc1)c1c2cc(C)cc1.c1cc(C)ccc1N1C2=C(C(=O)N(C2=O)C)[C@@]2([C@@H](C1)C(=O)OC)C(=O)N(Cc1ccccc1)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: 12.7017 ± 0.0018 Å
• b: 20.368 ± 0.003 Å
• c: 10.6831 ± 0.0015 Å
• α: 90°
• β: 91.573 ± 0.005°
• γ: 90°
• Cell volume: 2762.8 ± 0.7 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: 0.085
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No