Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluoro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: In the title compound, C₁₈H₁₉BrFN₃S, the 1,2,4-triazole ring is nearly planar with a maximum deviation of -0.009 (3) and 0.009 (4) Å, respectively, for the S-bound C atom and the N atom bonded to the bromo-fluoro-phenyl ring. The phenyl and triazole rings are almost perpendicular to each other, forming a dihedral angle of 89.5 (2)°. In the crystal, the mol-ecules are linked by weak C-H⋯π(phen-yl) inter-actions, forming supra-molecular chains extending along the c-axis direction. The crystal packing is further consolidated by inter-molecular N-H⋯S hydrogen bonds and by weak C-H⋯S inter-actions, yielding double chains propagating along the a-axis direction. The crystal studied was refined as a racemic twin.

SUBMITTER: Abdelrazeq AS 

PROVIDER: S-EPMC7001835 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature