Information card for entry 4132904

Structure parameters

• Formula: C17 H19 N3 O3
• Calculated formula: C17 H19 N3 O3
• SMILES: O=C(Nc1ccc(cc1N1CCOCC1)CO)c1ncccc1
• Title of publication: Copper-Catalyzed Electrochemical C-H Amination of Arenes with Secondary Amines.
• Authors of publication: Yang, Qi-Liang; Wang, Xiang-Yang; Lu, Jia-Yan; Zhang, Li-Pu; Fang, Ping; Mei, Tian-Sheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11487 - 11494
• a: 11.0414 ± 0.0002 Å
• b: 11.7274 ± 0.0002 Å
• c: 14.0159 ± 0.0003 Å
• α: 86.421 ± 0.001°
• β: 80.895 ± 0.001°
• γ: 62.793 ± 0.001°
• Cell volume: 1593.64 ± 0.05 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302.02 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: 0.0782
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No