Information card for entry 4035720

Structure parameters

• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: Cc1ccc(cc1)Nc1c2ccc(cc2c2C(=O)CCCc2n1)C
• Title of publication: Selective Synthesis of Aminoisoquinolines via Rh(III)-Catalyzed C-H/N-H Bond Functionalization of N-Aryl Amidines with Cyclic 2-Diazo-1,3-diketones.
• Authors of publication: Zuo, Youpeng; He, Xinwei; Ning, Yi; Wu, Yuhao; Shang, Yongjia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13463 - 13472
• a: 10.0296 ± 0.0018 Å
• b: 13.277 ± 0.002 Å
• c: 14.687 ± 0.003 Å
• α: 64.959 ± 0.002°
• β: 81.93 ± 0.002°
• γ: 89.212 ± 0.002°
• Cell volume: 1752.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No