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

ABSTRACT: The title mol-ecule, C(25)H(22)F(6)N(2)O(3), adopts an open conformation whereby the quinoline and carboxyl-ate ester groups are orientated in opposite directions but to the same side of the piperidine ring so that the mol-ecule has an approximate U-shape. The piperidine ring adopts a distorted boat conformation. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(14) loops.

SUBMITTER: de Souza MV

PROVIDER: S-EPMC3238965 | biostudies-literature |

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.

Project description: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).

| S-EPMC3238966 | biostudies-literature

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

Project description: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.

| S-EPMC3247418 | biostudies-literature

Nicotinaldehyde [2,8-bis-(trifluoro-meth-yl)quinolin-4-yl]hydrazone monohydrate.

Project description:In the title compound, C(17)H(10)F(6)N(4)·H(2)O, the pyridine ring is not coplanar with the quinoline ring system; the dihedral angle between the two planes is 21.3 (1)°. One of the trifluoro-methyl group is disordered over two orientations with occupancies of 0.70 (1) and 0.30 (1). The water mol-ecule is disordered over two positions with occupancies of 0.76 (1) and 0.24 (1). In the crystal, the water mol-ecule is linked to the main mol-ecule via N-H⋯O and C-H⋯O hydrogen bonds, and inversion-related pairs are linked via O-H⋯N hydrogen bonds. In addition, a weak π-π inter-action is observed between the pyridine ring and the pyridine ring of the quinoline unit, with a centroid-centroid distance of 3.650 (2) Å.

| S-EPMC3007871 | biostudies-literature

tert-Butyl 1-hy-droxy-piperidine-2-carboxyl-ate.

Project description:The title compound, C(10)H(19)NO(3), is a disubstituted piperidine bearing substituents in two equatorial positions. One of the substituents is a hy-droxy group bound to nitro-gen and the second a tert-butyl ester group bound to the carbon next to the endocyclic nitro-gen. Enanti-omers of the title compound form hydrogen-bridged dimers across a center of inversion.

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[6-(Hy-droxy-meth-yl)pyridin-2-yl]methyl ferrocene-1-carboxyl-ate.

Project description:The crystal structure of the title ferrocene derivative, [Fe(C(5)H(5))(C(13)H(12)NO(3))], shows strong inter-molecular O-H⋯N hydrogen bonds between the alcohol function and the pyridine group of a neighbouring mol-ecule, while the pyridine function forms another hydrogen bond with the alcohol function of another neighbouring mol-ecule, resulting in the formation of chains along the a-axis direction.

| S-EPMC3247539 | biostudies-literature

Methyl 2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl]-oxy}acetate.

Project description:In the crystal structure of the title compound, C(14)H(9)F(6)NO(3), mol-ecules are connected by inter-molecular C-H⋯O hydrogen bonds. The best planes through the benzene and pyridyl rings make a dihedral angle of 1.59 (12)°.

| S-EPMC3051653 | biostudies-literature

Ethyl 6-(4-fluoro-phen-yl)-4-hy-droxy-2-oxo-4-trifluoro-meth-yl-1,3-diazinane-5-carboxyl-ate monohydrate.

Project description:The asymmetric unit of the title compound, C(14)H(14)F(4)N(2)O(4)·H(2)O, contains two crystallographically independent organic mol-ecules and two water mol-ecules. The two 1,3-diazinane rings adopt a half-chair conformation and the dihedral angles between their mean planes and those of the benzene rings are 75.65 (4)° and 49.41 (3)° in the two mol-ecules. The crystal structure is stabilized by inter-molecular O-H⋯O and N-H⋯O hydrogen bonds.

| S-EPMC3151995 | biostudies-literature

8-Hy-droxy-5-(hy-droxy-meth-yl)quinolin-1-ium chloride.

Project description:The title compound, C(10)H(10)NO(2) (+)·Cl(-), contains a quinoline ring system which is essentially planar, with the largest deviation from the mean plane being 0.017 (1) Å. In the crystal, the ion pairs and their inversion-symmetry-related partners are linked by N-H⋯Cl and O-H⋯Cl hydrogen bonds to form tetramers which are further connected through O-H⋯O hydrogen bonds, building infinite one-dimensional chains parallel to the [010] direction.

| S-EPMC3393256 | biostudies-literature

Diethyl 2,6-dihy-droxy-4-(3-nitro-phen-yl)-2,6-bis-(trifluoro-meth-yl)piperidine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(19)H(20)F(6)N(2)O(8), the eth-oxy and ethyl groups are disordered over two sets of sites, with occupancy ratios of 0.212?(18):0.788?(18) and 0.746?(6):0.254?(6), respectively. The piperidine ring adopts a chair conformation. In the mol-ecule, intra-molecular O-H?O hydrogen bonds form two S(6) ring motifs. In the crystal, mol-ecules are linked via O-H?O and C-H?O hydrogen bonds, forming dimers.

| S-EPMC3275076 | biostudies-literature

Tris(hy-droxy-meth-yl)methanaminium trifluoro-acetate.

Project description:In the crystal structure of the title salt, C(4)H(12)NO(3) (+)·C(2)F(3)O(2) (-), N-H?O and O-H?O hydrogen bonds link the ions, forming a complex three-dimensional network.

| S-EPMC3254416 | biostudies-literature

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