Information card for entry 1553797

Structure parameters

• Formula: C20 H13 F N2 O
• Calculated formula: C20 H13 F N2 O
• SMILES: c1(=O)c2ccccc2nc(c2cccc(F)c2)n1c1ccccc1
• Title of publication: Photoredox catalytic intramolecular imine C‒H bond functionalization using ligand free Cu(ii) salts
• Authors of publication: Ren, Xuhong; Wang, Qiyang; Yu, Wenjia; Zhan, Xiaoyu; Yao, Yishan; Qin, Bingjie; Dong, Mingxin; He, Xinhua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 2022
• a: 9.17425 ± 0.00019 Å
• b: 7.88736 ± 0.00013 Å
• c: 21.7312 ± 0.0004 Å
• α: 90°
• β: 99.3556 ± 0.0019°
• γ: 90°
• Cell volume: 1551.57 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No