Information card for entry 4516123

Structure parameters

• Formula: C22 H18 N2 O3
• Calculated formula: C22 H18 N2 O3
• SMILES: C1(=O)c2ccccc2C(=O)N2C3CC(CC(=O)C=3c3ccccc3N12)(C)C
• Title of publication: Ru(II)/Ir(III)-Catalyzed C-H Bond Activation/Annulation of Cyclic Amides with 1,3-Diketone-2-diazo Compounds: Facile Access to 8<i>H</i>-Isoquinolino[1,2-<i>b</i>]quinazolin-8-ones and Phthalazino[2,3-<i>a</i>]cinnoline-8,13-diones.
• Authors of publication: Cai, Panyuan; Zhang, Enshen; Wu, Yinsong; Fang, Taibei; Li, Qianqian; Yang, Chen; Wang, Jian; Shang, Yongjia
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 14575 - 14584
• a: 15.6529 ± 0.0009 Å
• b: 9.5364 ± 0.0006 Å
• c: 23.3615 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3487.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2569
• Weighted residual factors for all reflections included in the refinement: 0.2848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No