Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate

Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate

In the title molecule, C13H16N4O3, the mean planes of the phenyl and triazole rings are nearly perpendicular to one another as a result of the intramolecular C—H...O and C—H...π(ring) interactions. In the crystal, layers parallel to (101) are generated by O—H...N, N—H...O and N—H...N hydrogen bonds....

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Bibliographic Details
Main Authors: Abdelkader Ben Ali, Youness El Bakri, Chin-Hung Lai, Jihad Sebhaoui, Lhoussaine El Ghayati, El Mokhtar Essassi, Joel T. Mague
Format: Article
Language:English
Published: International Union of Crystallography 2019-12-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
triazole
hydrogen bond
c—h...π(ring) interaction
hirshfeld surface analysis
computational chemistry
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019015743

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http://scripts.iucr.org/cgi-bin/paper?S2056989019015743

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