Information card for entry 7240329
| Chemical name |
Ethyl 2-(1-benzyl-4-(4-methoxyphenyl)-1H-1,2,3-triazol-5-yl)-2-oxoacetate |
| Formula |
C20 H19 N3 O4 |
| Calculated formula |
C20 H19 N3 O4 |
| Title of publication |
Relevant π–hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxo-acetate derivatives: Hirshfeld surface analysis and DFT calculations |
| Authors of publication |
Ahmed, Muhammad Naeem; Ansar, Khawaja Yasin; Aziz, Shahid; Khan, Saba; Tahir, Muhammad Nawaz; Gil, Diego M.; Frontera, Antonio |
| Journal of publication |
CrystEngComm |
| Year of publication |
2020 |
| a |
8.2922 ± 0.0006 Å |
| b |
9.4246 ± 0.0007 Å |
| c |
12.9343 ± 0.001 Å |
| α |
111.004 ± 0.002° |
| β |
99.018 ± 0.003° |
| γ |
97.623 ± 0.002° |
| Cell volume |
912.24 ± 0.12 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 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 |
0.0553 |
| Residual factor for significantly intense reflections |
0.0456 |
| Weighted residual factors for significantly intense reflections |
0.1169 |
| Weighted residual factors for all reflections included in the refinement |
0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.045 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7240329.html
