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Information card for entry 2243419
Preview
| Coordinates | 2243419.cif |
|---|---|
| Structure factors | 2243419.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[(4-Allyl-2-methoxyphenoxy)methyl]-1-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C20 H21 N3 O3 |
| Calculated formula | C20 H21 N3 O3 |
| SMILES | O(c1c(OC)cc(cc1)CC=C)Cc1nnn(c1)c1ccc(OC)cc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis, interaction energy and DFT studies of 4-[(4-allyl-2-methoxyphenoxy)methyl]-1-(4-methoxyphenyl)-1<i>H</i>-1,2,3-triazole |
| Authors of publication | Taia, Abdelmaoujoud; Essaber, Mohamed; Aatif, Abdeljalil; Chkirate, Karim; Hökelek, Tuncer; Mague, Joel T.; Sebbar, Nada Kheira |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 962 - 966 |
| a | 16.212 ± 0.003 Å |
| b | 5.9584 ± 0.0012 Å |
| c | 19.45 ± 0.004 Å |
| α | 90° |
| β | 110.537 ± 0.003° |
| γ | 90° |
| Cell volume | 1759.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243419.cif 2243419.hkl |
| 252487 | 2020-05-30 | cif/ hkl/ Adding structures of 2243419 via cif-deposit CGI script. |
2243419.cif 2243419.hkl |
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Users of the data should acknowledge the original authors of the
structural data.