1-[Bis(4-fluoro-phen-yl)meth-yl]-4-[(2Z)-3-phenyl-prop-2-en-1-yl]piperazine-1,4-diium dichloride hemihydrate.

ABSTRACT: The asymmetric unit of the title monohydrated salt, 2C26H28F2N2 (2+)·4Cl(-.)H2O, consists of a 1-[bis-(4-fluoro-phen-yl)meth-yl]-4-[(2Z)-3-phenyl-prop-2-en-1-yl]piperazine-1,4-diium cation with a diprotonated piperizine ring in close proximity to two chloride anions and a single water mol-ecule that lies on a twofold rotation axis. In the cation, the piperazine ring adopts a slightly distorted chair conformation. The dihedral angles between the phenyl ring and the 4-fluoro-phenyl rings are 89.3?(9) and 35.0?(5)°. The two fluoro-phenyl rings are inclined at 65.0?(5)° to one another. In the crystal, N-H?Cl hydrogen bonds and weak C-H?Cl inter-molecular inter-actions link the mol-ecules into chains along [010]. In addition, weak C-H?O inter-actions between the piperizine and prop-2-en-1-yl groups with the water mol-ecule, along with weak C-H?Cl inter-actions between the prop-2en-1-yl and methyl groups with the chloride ions, weak C-H?F inter-actions between the two fluoro-phenyl groups and weak O-H?Cl inter-actions between the water mol-ecule and chloride ions form a three-dimensional supra-molecular network.

SUBMITTER: Shivaprakash S 

PROVIDER: S-EPMC4051083 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature