Information card for entry 4034497

Structure parameters

• Formula: C23 H23 N3
• Calculated formula: C23 H23 N3
• SMILES: Nc1ccc(cc1)c1ccc(N2Cc3ccccc3N3CCCC23)cc1
• Title of publication: Synthesis of Tetrahydro[1,3,4]triazepines via Redox-Neutral α-C(sp³)-H Amination of Cyclic Amines.
• Authors of publication: An, Xiao-De; Duan, Kang; Li, Xian-Jiang; Yang, Jian-Ming; Lu, Yong-Na; Liu, Qing; Xiao, Jian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11839 - 11847
• a: 9.3516 ± 0.0008 Å
• b: 13.4322 ± 0.0012 Å
• c: 16.9369 ± 0.0013 Å
• α: 90°
• β: 92.215 ± 0.008°
• γ: 90°
• Cell volume: 2125.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.097
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No