3-(1-{[1-(4-Bromophenyl)-1H-1,2,3-triazol-4-yl]methyl}piperidin-4-yl)-6-fluoro-1,2-benzoxazole hemihydrate

Abstract

The title compound, C21H19BrFN5O·0.5H2O, crystallizes as a hemihydrate with the water molecule located on a twofold rotation axis. The piperidine ring has a chair conformation, whereas the triazole and the benzisoxazole rings are planar (r.m.s. deviations = 0.006 and 0.009 Å, respectively). The N—C and C—C bonds connecting the triazole and benzisoxazole rings, respectively, to the piperidine ring lie in equatorial positions. In the crystal, molecules related by a twofold rotation axis are linked via O—H...N hydrogen bonds involving the water molecule and a pair of C—H...N hydrogen bonds forming dimers. The dimers are linked via a pair of C—H...F hydrogen bonds leading to the formation of chains propagating along [101].

Keywords

• crystal structure
• triazole
• piperidine
• isoxazole
• hydrogen bonding.