Browse
Submit Data
Databases
API
Help

Dataset Information

34 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ACCESS DATA

Json Xml

Similar Datasets

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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data