Information card for entry 7158437

Structure parameters

• Formula: C25 H19 N O2
• Calculated formula: C25 H19 N O2
• SMILES: O=c1n2c(c(c3c1cccc3)c1ccccc1)c1c(C2CC(=O)C)cccc1
• Title of publication: Rhodium(III)-catalyzed oxidative annulation of isoquinolones with allyl alcohols: synthesis of isoindolo[2,1-<i>b</i>]isoquinolin-5(7<i>H</i>)-ones.
• Authors of publication: Jiang, Jinyuan; Liu, Jidan; Yang, Zhenke; Zheng, Jieying; Tian, Xin; Zheng, Liyao; Liu, Zhao-Qing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 339 - 344
• a: 11.6459 ± 0.0006 Å
• b: 18.2738 ± 0.0009 Å
• c: 8.8614 ± 0.0005 Å
• α: 90°
• β: 98.757 ± 0.002°
• γ: 90°
• Cell volume: 1863.85 ± 0.17 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0978
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No