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1-(2-Hy-droxy-eth-yl)-4-[3-(2-trifluoro-methyl-9H-thioxanthen-9-yl-idene)prop-yl]piperazine-1,4-diium dichloride: the dihydro-chloride salt of flupentixol.

ABSTRACT: In the title compound, C(23)H(27)F(3)N(2)OS(+)·2Cl(-), the piperazinediium ring adopts a chair conformation. The dihedral angle between the two outer aromatic rings of the 9H-thioxanthene unit is 40.35?(18)°. The F atoms in the trifluoro-methyl group are disordered over two sets of sites with occupancies of 0.803?(6) and 0.197?(6). In the crystal, mol-ecules are connected by N-H?Cl, O-H?Cl C-H?O and C-H?Cl hydrogen bonds, forming chains propagating along [001]. There are also C-H?? inter-actions present in the crystal structure.

SUBMITTER: Siddegowda MS

PROVIDER: S-EPMC3213522 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

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1-(2-Hy-droxy-eth-yl)-4-[3-(2-trifluoro-methyl-9H-thioxanthen-9-yl-idene)prop-yl]piperazine-1,4-diium dichloride: the dihydro-chloride salt of flupentixol.

Siddegowda M S MS Butcher Ray J RJ Akkurt Mehmet M Yathirajan H S HS Narayana B B

Acta crystallographica. Section E, Structure reports online 20110723 Pt 8

In the title compound, C(23)H(27)F(3)N(2)OS(+)·2Cl(-), the piperazinediium ring adopts a chair conformation. The dihedral angle between the two outer aromatic rings of the 9H-thioxanthene unit is 40.35 (18)°. The F atoms in the trifluoro-methyl group are disordered over two sets of sites with occupancies of 0.803 (6) and 0.197 (6). In the crystal, mol-ecules are connected by N-H⋯Cl, O-H⋯Cl C-H⋯O and C-H⋯Cl hydrogen bonds, forming chains propagating along [001]. There are also C-H⋯π inter-actions ...[more]

PMID: 22091101

Similar Datasets

1-(2-Hy-droxy-eth-yl)-4-{3-[(E)-2-(trifluoro-meth-yl)-9H-thioxanthen-9-yl-idene]prop-yl}piperazine-1,4-diium bis-(3-carb-oxy-prop-2-enoate).

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Project description:In the title compound, [Fe(2)(C(5)H(5))(2)(C(17)H(24)N(2))](CF(3)COO)(2), the cation possesses a crystallographically imposed inversion centre. The methyl group is disordered over two positions of equal occupancy. The Fe-C bond lengths to the two cyclo-penta-diene rings vary from 2.025?(6) to 2.044?(6)?Å. Inter-molecular N-H?O and C-H?O hydrogen bonds link the cations and anions into a three-dimensional network.

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