Information card for entry 7158842

Structure parameters

• Formula: C30 H24 Cl N3 O5
• Calculated formula: C30 H24 Cl N3 O5
• SMILES: c1ccccc1N1C2=C(C(=O)N(C2=O)C)[C@]2(C(=O)N(Cc3ccccc3)c3c2cc(cc3)Cl)[C@H](C1)C(=O)OC.c1ccccc1N1C2=C(C(=O)N(C2=O)C)[C@@]2(C(=O)N(Cc3ccccc3)c3c2cc(cc3)Cl)[C@@H](C1)C(=O)OC
• 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: 9.4166 ± 0.0004 Å
• b: 11.3916 ± 0.0005 Å
• c: 24.6355 ± 0.0011 Å
• α: 90°
• β: 94.6982 ± 0.0015°
• γ: 90°
• Cell volume: 2633.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No