Information card for entry 4516124

Structure parameters

• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: c12ccccc1N=C1c3ccccc3C3=C(CC(CC3=O)C)N1C2=O
• 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: 16.3607 ± 0.0005 Å
• b: 8.454 ± 0.0003 Å
• c: 22.5078 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3113.13 ± 0.18 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: 0.1413
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No