Information card for entry 2207089
| Chemical name |
2-(2,3-dimethylphenoxy)-1-(pyridin-2-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone |
| Formula |
C17 H16 N4 O2 |
| Calculated formula |
C17 H16 N4 O2 |
| SMILES |
O=C(c1ncccc1)C(Oc1cccc(C)c1C)n1ncnc1 |
| Title of publication |
2-(2,3-Dimethylphenoxy)-1-(pyridin-2-yl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone |
| Authors of publication |
Dai, Hong; Liu, Jian-Bing; Tao, Wei-Feng; Shao, Ling; Jin, Zhong; Fang, Jian-Xin |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2005 |
| Journal volume |
61 |
| Journal issue |
10 |
| Pages of publication |
o3466 - o3467 |
| a |
7.7 ± 0.002 Å |
| b |
9.989 ± 0.003 Å |
| c |
11.23 ± 0.003 Å |
| α |
102.49 ± 0.004° |
| β |
108.484 ± 0.004° |
| γ |
97.688 ± 0.004° |
| Cell volume |
780.5 ± 0.4 Å3 |
| Cell temperature |
294 ± 2 K |
| Ambient diffraction temperature |
294 ± 2 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 |
0.0776 |
| Residual factor for significantly intense reflections |
0.0436 |
| Weighted residual factors for significantly intense reflections |
0.1055 |
| Weighted residual factors for all reflections included in the refinement |
0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.028 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2207089.html
