Information card for entry 2243211

Structure parameters

• 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 ų
• 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