Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hy-droxy-3-phenyl-propano-ate.

ABSTRACT: In the title mol-ecule, C₁₃H₁₆N₄O₃, the mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intra-molecular C-H⋯O and C-H⋯π(ring) inter-actions. In the crystal, layers parallel to (101) are generated by O-H⋯N, N-H⋯O and N-H⋯N hydrogen bonds. The layers are connected by inversion-related pairs of C-H⋯O hydrogen bonds. The experimental mol-ecular structure is close to the gas-phase geometry-optimized structure calculated by DFT methods. Hirshfeld surface analysis indicates that the most important inter-action involving hydrogen in the title compound is the H⋯H contact. The contribution of the H⋯O, H⋯N, and H⋯H contacts are 13.6, 16.1, and 54.6%, respectively.

SUBMITTER: Ben Ali A 

PROVIDER: S-EPMC6895933 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature