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Synthesis and crystal structure of 3-(adamantan-1-yl)-4-(2-bromo-4-fluorophenyl)-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 bromofluorophenyl ring. The phenyl and triazole rings are almost perpendicular to each other, forming a dihedral angle of 89.5?(2)°. In the crystal, the molecules are linked by weak C—H??(phenyl) interactions, forming supramolecular chains extending along the c-axis direction. The crystal packing is further consolidated by intermolecular N—H?S hydrogen bonds and by weak C—H?S interactions, 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

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