Information card for entry 4034497
| 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(sp<sup>3</sup>)-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 Å3 |
| 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 |
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https://www.crystallography.net/4034497.html
