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Information card for entry 1546696
Preview
| Coordinates | 1546696.cif |
|---|---|
| Structure factors | 1546696.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole |
|---|---|
| Formula | C20 H22 N4 O3 |
| Calculated formula | C20 H22 N4 O3 |
| SMILES | O=N(=O)c1ccc(cc1)Cn1nnc(c1)COc1c(ccc(c1)C)C(C)C |
| Title of publication | 4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}-1-(4-nitrobenzyl)-1<i>H</i>-1,2,3-triazole |
| Authors of publication | Sahbi, Azzeddine; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; El Aroussi, Fatima; Ouzidan, Younes |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170516 |
| a | 9.4118 ± 0.0003 Å |
| b | 10.8934 ± 0.0004 Å |
| c | 18.6996 ± 0.0007 Å |
| α | 101.629 ± 0.001° |
| β | 91.752 ± 0.001° |
| γ | 90.351 ± 0.001° |
| Cell volume | 1876.83 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.063 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1462 |
| Weighted residual factors for all reflections included in the refinement | 0.1969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546696.cif 1546696.hkl |
| 199290 | 2017-07-25 | cif/ hkl/ Adding structures of 1546696 via cif-deposit CGI script. |
1546696.cif 1546696.hkl |
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Users of the data should acknowledge the original authors of the
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