Information card for entry 4034496

Structure parameters

• Formula: C27 H29 N3
• Calculated formula: C27 H29 N3
• SMILES: N12C[C@@H]3CCCC[C@@H]3[C@H]1N(N(c1ccccc1)Cc1ccccc21)c1ccccc1.N12C[C@H]3CCCC[C@H]3[C@@H]1N(N(c1ccccc1)Cc1ccccc21)c1ccccc1
• 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: 9.888 ± 0.0018 Å
• b: 11.0785 ± 0.0016 Å
• c: 11.369 ± 0.002 Å
• α: 62.976 ± 0.016°
• β: 83.635 ± 0.015°
• γ: 76.644 ± 0.014°
• Cell volume: 1079.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No