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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 |

REPOSITORIES: biostudies-literature

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Benzyl 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(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.

| S-EPMC3238965 | 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.

| S-EPMC3213507 | 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

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

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

tert-Butyl 4-{[2-amino-4-(2-hy-droxy-phen-yl)pyrimidin-5-yl]meth-yl}piperazine-1-carboxyl-ate.

Project description:In the title compound, C20H27N5O3, the central piperazine ring adopts a chair conformation, with the N-bound carboxyl-ate and methyl-ene substituents occupying bis-ectional and equatorial orientations, respectively. A twist is evident between the aromatic rings [dihedral angle = 25.61?(9)°] but an intra-molecular O-H?N hydrogen bond persists between these. Supra-molecular tapes along [1-10] are formed in the crystal packing through N(amino)-H?O(hydrox-yl) and N(amino)-H?N(pyrimidin-yl) hydrogen bonds, and these are linked into layers in the ab plane by ?-? inter-actions [inter-centroid distance between pyrimidinyl rings = 3.5919?(9)?Å].

| S-EPMC3790435 | biostudies-literature

Bis(2-{[2,8-bis-(trifluoro-meth-yl)quinolin-4-yl](hydr-oxy)meth-yl}piperidin-1-ium) tetra-chloridodiphenyl-stannate(IV).

Project description:In the title salt, (C(17)H(17)F(6)N(2)O)(2)[Sn(C(6)H(5))(2)Cl(4)], the complete anion is generated by crystallograaphic inversion symmetry, giving a trans-SnC(2)Cl(4) octa-hedral coordination geometry for the metal atom. In the cation, the quinoline residue is almost normal to the other atoms, so that the ion has an L-shaped conformation [the C-C-C-C torsion angle linking the fused-ring systems is 100.9 (7)°]; the six-membered piperidin-1-ium ring has a chair conformation. An intra-molecular N-H⋯O inter-action occurs. In the crystal, N-H⋯Cl and O-H⋯Cl hydrogen bonds link the components into a supra-molecular chain propagating along the a axis. C-H⋯Cl inter-actions are also present.

| S-EPMC2983573 | biostudies-literature

tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxyl-ate.

Project description:The reaction of (E)-tert-butyl 4-[3-(dimethyl-amino)acrylo-yl]piperidine-1-carboxyl-ate with methyl-hydrazine leads to the formation of the title compound, C(14)H(23)N(3)O(2), with a 1-methyl-1H-pyrazol-5-yl substituent. The plane of the pyrazole ring forms a dihedral angle of 33.4 (1)° with the approximate mirror plane of the piperidine ring.

| S-EPMC2969088 | biostudies-literature

3,4-Dimeth-oxy-benzaldehyde [2,8-bis-(trifluoro-meth-yl)quinolin-4-yl]hydrazone.

Project description:In the title compound, C(20)H(15)F(6)N(3)O(2), the quinoline ring system is almost coplanar with the benzene ring; the dihedral angle between the two planes is 2.31?(8)°. The crystal structure displays an inter-molecular C-H?F hydrogen bond. In addition, a weak ?-? inter-action is observed between the unfused benzene ring and the benzene ring of quinoline, with a centroid-centroid distance of 3.586?(1)?Å.

| S-EPMC3006850 | biostudies-other

(S)-tert-Butyl 3-(3-phenyl-1,2,4-oxa-diazol-5-yl)piperidine-1-carboxyl-ate.

Project description:The title compound, C(18)H(23)N(3)O(3), crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The phenyl ring and the 1,2,4-oxadiazole ring are inclined to one another by 19.9 (3)° in mol-ecule A and 7.3 (3)° in mol-ecule B. The absolute structure of the title compound was referred to the transfered chiral center (S) of one of the starting reacta-nts. In the crystal, A mol-ecules are linked by C-H⋯N inter-actions involving the two oxadiazole N atoms.

| S-EPMC3007067 | biostudies-literature

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