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2-{[2,8-Bis(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 3-amino-5-nitro-benzoate sesquihydrate.

ABSTRACT: The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (-)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro-benzoate anion, and three fractionally occupied [i.e. 0.414?(3), 0.627?(6) and 0.459?(5)] disordered water mol-ecules of solvation. The cation has an L shape with a C-C-C-C torsion angle of -102.9?(3)° for the atoms linking the quinolinyl group to the rest of the cation. In the anion, the carboxyl-ate and nitro groups are essentially coplanar with the benzene ring [O-C-C-C torsion angle = 179.7?(2)° and O-N-C-C torsion angle = -3.9?(3)°]. In the crystal, extensive O-H?O, O-H?F and N-H?·O hydrogen bonding leads to the formation of a layer in the ab plane.

SUBMITTER: de Souza MV

PROVIDER: S-EPMC3247418 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature

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2-{[2,8-Bis(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 3-amino-5-nitro-benzoate sesquihydrate.

de Souza Marcus V N MV Wardell James L JL Wardell Solange M S V SM Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20111022 Pt 11

The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (-)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro-benzoate anion, and three fractionally occupied [i.e. 0.414 (3), 0.627 (6) and 0.459 (5)] disordered water mol-ecules of solvation. The cation has an L shape with a C-C-C-C torsion angle of -102.9 (3)° for the atoms linking the quinolinyl group to the rest of the cation. In the anion, the carboxyl-ate and nitro groups are essentially coplanar ...[more]

PMID: 22220036

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