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Information card for entry 2243211
Preview
| Coordinates | 2243211.cif |
|---|---|
| Structure factors | 2243211.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (2<i>S</i>,3<i>R</i>)-3-(3-amino-1<i>H</i>-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate |
|---|---|
| Formula | C13 H16 N4 O3 |
| Calculated formula | C13 H16 N4 O3 |
| SMILES | O[C@@H]([C@@H](n1nc(nc1)N)c1ccccc1)C(=O)OCC.O[C@H]([C@H](n1nc(nc1)N)c1ccccc1)C(=O)OCC |
| Title of publication | Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2<i>S</i>,3<i>R</i>)-3-(3-amino-1<i>H</i>-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate |
| Authors of publication | Ben Ali, Abdelkader; El Bakri, Youness; Lai, Chin-Hung; Sebhaoui, Jihad; El Ghayati, Lhoussaine; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| Pages of publication | 1919 - 1924 |
| a | 8.4766 ± 0.0002 Å |
| b | 9.4841 ± 0.0002 Å |
| c | 16.9904 ± 0.0003 Å |
| α | 90° |
| β | 94.308 ± 0.001° |
| γ | 90° |
| Cell volume | 1362.05 ± 0.05 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244830 (current) | 2019-11-30 | cif/ hkl/ Adding structures of 2243211 via cif-deposit CGI script. |
2243211.cif 2243211.hkl |
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