Information card for entry 7240919

Structure parameters

• Formula: C22 H25 N O2
• Calculated formula: C22 H25 N O2
• SMILES: O=C(/C=C(N(C(=O)C)Cc1ccccc1)/C(C)(C)C)c1ccccc1
• 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: 12.9186 ± 0.0012 Å
• b: 11.6675 ± 0.001 Å
• c: 13.3986 ± 0.0012 Å
• α: 90°
• β: 109.007 ± 0.004°
• γ: 90°
• Cell volume: 1909.4 ± 0.3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185.32 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No