2-{[5-(Pyridin-4-yl)-4-p-tolyl-4H-1,2,4-triazol-3-yl]methyl}acrylic acid hemihydrate

Abstract

The asymmetric unit of the title compound, 2C18H 16N4O2·H2O, consists of two organic molecules and one solvent molecule. The symmetry-independent organic molecules have slightly different conformations: the 1,2,4-triazole ring forms dihedral angles of 84.61(4), 89.68(5) and 22.38(6)°, respectively, with the 2-propenecarbocylic, p-tolyl and 4-pyridyl groups in one independent molecule, and 71.35(4), 82.13(5) and 24.82(6)°, respectively, in the second. In the crystal, molecules ralated by the 21 screw axes are assembled via O-H.N and O-H.O hydrogen bonds into infinite chains and these are linked by further O-H.N hydrogen bonds into undulating sheets parallel to the bc plane. Adjacent sheets are connected by weak C-H.O interactions, forming a three-dimensional structure.