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Information card for entry 2242019
Preview
| Coordinates | 2242019.cif |
|---|---|
| Structure factors | 2242019.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate |
|---|---|
| Formula | C18 H20 N4 O3 S |
| Calculated formula | C18 H20 N4 O3 S |
| SMILES | n1cccc2cccc(c12)OCc1n(c(nn1)SCC(=O)OCC)CC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl 2-{[4-ethyl-5-(quinolin-8-yloxymethyl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate |
| Authors of publication | Bahoussi, Rawia Imane; Djafri, Ahmed; Chouaih, Abdelkader; Djafri, Ayada; Hamzaoui, Fodil |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 173 - 176 |
| a | 4.088 ± 0.0003 Å |
| b | 21.2246 ± 0.0015 Å |
| c | 10.2037 ± 0.0007 Å |
| α | 90° |
| β | 99.407 ± 0.003° |
| γ | 90° |
| Cell volume | 873.43 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
2242019.cif 2242019.hkl |
| 190484 | 2017-01-14 | cif/ hkl/ Adding structures of 2242019 via cif-deposit CGI script. |
2242019.cif 2242019.hkl |
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Users of the data should acknowledge the original authors of the
structural data.