Information card for entry 4034643

Structure parameters

• Formula: C18 H15 I N2 O2
• Calculated formula: C18 H15 I N2 O2
• SMILES: IC[C@@H]1N(N2[C@@H](C1)c1c(C2=O)cccc1)C(=O)c1ccccc1.IC[C@H]1N(N2[C@H](C1)c1c(C2=O)cccc1)C(=O)c1ccccc1
• Title of publication: Tin Powder-Promoted Cascade Condensation/Allylation/Lactamization: Synthesis of Isoindolinones and Pyrazoloisoindol-8-ones.
• Authors of publication: Wang, Xiaoping; Huang, Danfeng; Wang, Ke-Hu; Su, Yingpeng; Hu, Yulai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6946 - 6961
• a: 6.5779 ± 0.0009 Å
• b: 11.3665 ± 0.0014 Å
• c: 12.6177 ± 0.0018 Å
• α: 64.977 ± 0.013°
• β: 78.727 ± 0.012°
• γ: 84.893 ± 0.011°
• Cell volume: 838.3 ± 0.2 ų
• Cell temperature: 292.87 ± 0.1 K
• Ambient diffraction temperature: 292.87 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No