Information card for entry 7158843

Structure parameters

• Formula: C29 H21 Cl N4 O3
• Calculated formula: C29 H21 Cl N4 O3
• SMILES: c1ccccc1N1C2=C(C(=O)N(C2=O)C)[C@@]2(C(=O)N(Cc3ccccc3)c3c2cc(cc3)Cl)[C@@H](C1)C#N.c1ccccc1N1C2=C(C(=O)N(C2=O)C)[C@]2(C(=O)N(Cc3ccccc3)c3c2cc(cc3)Cl)[C@H](C1)C#N
• 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: 18.3989 ± 0.0011 Å
• b: 11.162 ± 0.0007 Å
• c: 12.1197 ± 0.0007 Å
• α: 90°
• β: 95.609 ± 0.002°
• γ: 90°
• Cell volume: 2477.1 ± 0.3 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: 0.1168
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No