Cinnarizinium bis-(p-toluene-sulfonate) dihydrate.

ABSTRACT: THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 1-benzhydryl-4-cinnamylpiperazine-1,4-diium bis-(p-toluene-sulfonate) dihydrate], C26H30N2 (2+)·2C7H7O3S(-)·2H2O, consists of a diprotonated cinnarizinium cation hydrogen bonded through two water mol-ecules to two independent p-toluene-sulfonate anions, one which is disordered over two sets of sites in a 0.793?(3):0.207?(3) ratio. In the cation, the piperazine ring adopts a chair configuration and contains two positively charged N atoms with quarternery character. The dihedral angle between the two benzene rings in the benzhydr-yl group is 71.8?(1)°. The benzene ring flanked opposite the piperazine ring is twisted by 75.9?(9) and 8.8?(3)° from these two benzene rings. In the crystal, the [N-H?Owater-H?O( S)]2 hydrogen-bonded asymmetric unit is connected by further O-H?O hydrogen bonds linking the components into chains along [100].

SUBMITTER: Kavitha CN 

PROVIDER: S-EPMC3629520 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature