Information card for entry 7240918

Structure parameters

• Chemical name: 1-(4-benzoyl-3-phenylisoquinolin-2(1H)-yl)ethan-1-one
• Formula: C24 H19 N O2
• Calculated formula: C24 H19 N O2
• SMILES: O=C(N1Cc2ccccc2C(=C1c1ccccc1)C(=O)c1ccccc1)C
• Title of publication: Regio- and stereoselective C(sp2)‒H acylation of enamides with aldehydes via transition-metal-free photoredox catalysis
• Authors of publication: Zhao, Kai; Zhang, Xiao-Chen; Tao, Ji-Yu; Wu, Xian-Dan; Wu, Jia-Xu; Li, Wei-Ming; Zhu, Tong-Hao; Loh, Teck-Peng
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 16
• Pages of publication: 5497 - 5503
• a: 10.6923 ± 0.0001 Å
• b: 11.1552 ± 0.0002 Å
• c: 15.2475 ± 0.0002 Å
• α: 90°
• β: 97.358 ± 0.001°
• γ: 90°
• Cell volume: 1803.67 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.02 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: 0.0454
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No