2-[Carbamo-thio-yl(2-hy-droxy-eth-yl)amino]-ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study.

ABSTRACT: The title di-substituted thio-urea, C₁₂H₁₆N₂O₃S, has the hy-droxy-lethyl and ethyl benzoate substituents bound to the same amine-N atom, and is twisted, having a (+)syn-clinal conformation with the N_amine-C-C-O_{(hydroxyl, carbon-yl)} torsion angles of 49.39 (13) and 59.09 (12)°, respectively; the dihedral angle between the almost planar CN₂S core and the pendent benzene ring is 69.26 (4)°. In the crystal, supra-molecular layers propagating in the ac plane are formed via a combination of hydroxyl-O-H⋯S(thione), amine-N-H⋯O(hydroxyl, carbon-yl) hydrogen-bonds. The layers stack along the b axis with inter-digitation of the benzene rings allowing the formation of π-π stacking [inter-centroid separat

SUBMITTER: Tan SL 

PROVIDER: S-EPMC7274010 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature