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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, C(19)H(20)F(3)NOS, the dihedral angle between the mean planes of the two benzene rings attached to the thioxanthene ring is 41.8?(7)°; the latter has a slightly distorted boat conformation. The F atoms are disordered over three sets of sites [occupancy ratio = 0.564?(10):0.287?(10):0.148?(5)] and the methyl groups are disordered over two sets of sites [occupancy ratio = 0.72?(4):0.28?(4)]. The crystal packing is stabilized by O-H?N and C-H?S hydrogen bonds and weak C-H?Cg inter-actions.

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Project description: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.

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Project description:In the title compound, C(19)H(26)N(2) (2+)·2Cl(-), the piperazinediium ring exhibits a chair conformation. The dihedral angle between the two benzene ring planes is 76.45 (13)°. Both amine-group H atoms participate in hydrogen bonding with the two Cl atoms.

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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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Crystal structure of 1,4-bis-(3-ammonio-prop-yl)piperazine-1,4-diium bis-[dichromate(VI)].

Project description:The asymmetric unit of the organic-inorganic title salt, (C10H28N4)[Cr2O7]2, comprises one half of an 1,4-bis-(3-ammonio-prop-yl)piperazinediium cation (the other half being generated by the application of inversion symmetry) and a dichromate anion. The piperazine ring of the cation adopts a chair conformation, and the two CrO4 tetra-hedra of the anion are in an almost eclipsed conformation. In the crystal, the cations and anions form a layered arrangement parallel to (001). N-H⋯O hydrogen bonds between the cations and anions and additional C-H⋯O inter-actions lead to the formation of a three-dimensional network structure.

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Project description:The asymmetric unit of the title compound, (C(7)H(18)N(2)O)(2)[Cd(2)Cl(8)], comprises one 4-(2-hy-droxy-eth-yl)-2-methyl-piperazine-1,4-diium dication and a half [Cd(2)Cl(8)](4-) anion. The two Cd atoms are each coordinated by two bridging Cl atoms and three terminal Cl atoms and the [Cd(2)Cl(8)](4-) anion is located on an inversion centre. The crystal structure consists of N-H?Cl hydrogen-bonded sheets, which are further linked by C-H?Cl contacts, yielding a three-dimensional network.

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Project description:In the title salt, C(6)H(18)N(3) (3+)·3NO(3) (-), the piperazine ring adopts a chair conformation and the ethyl-ammonium group is equatorial relative to the piperazine ring, and in an all-trans conformation. In the crystal, strong charge-assisted N-H⋯O hydrogen bonds link the piperazinediium trications and the nitrate anions into a three-dimensional network.

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1-[4-(3-{[5-(4-Chloro-phen-yl)furan-2-yl]methyl-idene-amino}-2,5-dioxoimidazol-idin-1-yl)but-yl]-4-methyl-piperazine-1,4-diium dichloride hemihydrate.

Project description:The title compound, C(23)H(30)ClN(5)O(3) (2+)·2Cl(-)·0.5H(2)O, was synthesized by N-alkyl-ation of 1-({[5-(4-chloro-phen-yl)-2-furan-yl]methyl-ene}amino)-2,4-imidazolidinedione with 1-bromo-4-chloro-butane, and N-methyl-piperazine. In the crystal, the cations, anions and water mol-ecules are linked by O-H⋯Cl and N-H⋯Cl hydrogen bonds.

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