Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 2-hy-droxy-2-phenyl-acetate hemihydrate.

ABSTRACT: The asymmetric unit of the title salt, C₁₇H₁₇F₆N₂O⁺·C₈H₇O₃^-·0.5H₂O, comprises a pair of pseudo-enanti-omeric (i.e. related by a non-crystallographic centre of symmetry) piperidin-1-ium cations, two carboxyl-ate anions and a water mol-ecule of crystallization. The cations have similar conformations approximating to a letter, L: one of them shows disorder of its -CF₃ group over two sets of sites in a 0.775 (3):0.225 (3) ratio. Distinctive conformations are found for the anions, one with the carboxyl-ate group lying to one side of the plane through the phenyl ring and the other where the oxygen atoms lie to either side of the plane. In the latter, an intra-mol

SUBMITTER: Wardell JL 

PROVIDER: S-EPMC5095847 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature