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Tert-Butyl 2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidine-1-carboxyl-ate.

ABSTRACT: The title mol-ecule, C(22)H(24)F(6)N(2)O(3), adopts a folded conformation whereby the carboxyl-ate residue lies over the quinolinyl residue, with the dihedral angle between the carbamate and quinoline planes being 41.64 (7)°. Helical supra-molecular C(7) chains sustained by O-H⋯O hydrogen bonds propagating along the a-axis direction feature in the crystal packing. The F atoms of one of the CF(3) groups are disordered over two orientations; the major component has a site occupancy of 0.824 (7).

SUBMITTER: Goncalves RS

PROVIDER: S-EPMC3238966 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

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tert-Butyl 2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidine-1-carboxyl-ate.

Gonçalves Raoni S B RS de Souza Marcus V N MV Wardell James L JL Wardell Solange M S V SM Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20111116 Pt 12

The title mol-ecule, C(22)H(24)F(6)N(2)O(3), adopts a folded conformation whereby the carboxyl-ate residue lies over the quinolinyl residue, with the dihedral angle between the carbamate and quinoline planes being 41.64 (7)°. Helical supra-molecular C(7) chains sustained by O-H⋯O hydrogen bonds propagating along the a-axis direction feature in the crystal packing. The F atoms of one of the CF(3) groups are disordered over two orientations; the major component has a site occupancy of 0.824 (7). ...[more]

PMID: 22199815

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Benzyl 2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidine-1-carboxyl-ate.

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2-{1-[2,8-Bis(trifluoro-meth-yl)quinolin-4-yl]-3,5,6,7,8,8a-hexa-hydro-1H-1,3-oxazolo[3,4-a]pyridin-3-yl}phenol.

Project description:In the title mefloquine-oxazolidine derivative, C(24)H(20)F(6)N(2)O(2), the oxazoline ring adopts an envelope conformation (the flap atom is N) and the piperidine ring has a chair conformation. The oxazoline and benzene residues lie away from the C(6) ring of the quinoline group and, to a first approximation, to one side of the plane through the ten atoms (r.m.s. deviation = 0.025?Å). An intra-molecular O-H?N(piperidine) hydrogen bond is present. The crystal packing features C-H?O, C-H?F and C-H??(hy-droxy-benzene) inter-actions.

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