Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-benzamido-1-(4-nitro-benz-yl)quinolinium tri-fluoro-methane-sulfonate.

ABSTRACT: In the title compound, C23H18N3O3 (+)·CF3SO3 (-), the asymmetric unit contains two crystallographically independent organic cations with similar conformations. Each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings with dihedral angles of 14.90?(2) and 31.66?(2)°. The quinolinium and phenyl rings are slightly twisted with respect to each other at dihedral angles of 6.99?(4) and 8.54?(4)°. The tri-fluoro-methane-sulfonate anions are linked to the organic cations via N-H?O hydrogen-bonding inter-actions involving the NH amide groups. In the crystal, the organic cations are linked by weak C-H?O(nitro group) inter-actions into supramol-ecular chains propagating along the b-axis direction.

SUBMITTER: Nicolas-Gomez M

PROVIDER: S-EPMC4908536 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-benzamido-1-(4-nitro-benz-yl)quinolinium tri-fluoro-methane-sulfonate.

Nicolas-Gomez Mariana M Bazany-Rodríguez Iván J IJ Plata-Vargas Eduardo E Hernández-Ortega Simón S Dorazco-González Alejandro A

Acta crystallographica. Section E, Crystallographic communications 20160429 Pt 5

In the title compound, C23H18N3O3 (+)·CF3SO3 (-), the asymmetric unit contains two crystallographically independent organic cations with similar conformations. Each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings with dihedral angles of 14.90 (2) and 31.66 (2)°. The quinolinium and phenyl rings are slightly twisted with respect to each other at dihedral angles of 6.99 (4) and 8.54 (4)°. The tri-fluoro-methane-sulfonate anions are linked to the ...[more]

PMID: 27308033

Similar Datasets

Crystal structure of (R)-2'-benz-yloxy-[1,1'-binaphthalen]-2-yl tri-fluoro-methane-sulfonate.

Project description:In the title compound, C28H19F3O4S, a new 2'-benz-yloxy (R)-BINOL derivative containing a tri-fluoro-methane-sulfonate group in the 2-position, the planes of the two naphthyl ring systems (r.m.s. deviations = 0.012 and 0.019?Å) are at an angle of 73.36?(2)°, and the planes of the benzyl ring and the naphthyl ring system bound to the ether O atom are at an angle of 75.67?(4)°. In the crystal, mol-ecules are linked via C-H?F hydrogen bonds, forming chains propagating along [100]. The chains are linked via a weak C-F?? inter-action and weak ?-? inter-actions [shortest inter-centroid distance = 3.9158?(12)?Å], forming a three-dimensional structure. The absolute structure of the mol-ecule in the crystal was determined by resonant scattering [Flack parameter = 0.02?(6)].

| S-EPMC4257171 | biostudies-other

(5-Fluoro-4'-methyl-biphenyl-3-yl)(2,4,6-tri-methyl-phen-yl)iodo-nium tri-fluoro-methane-sulfonate.

Project description:In the title mol-ecular salt, C22H21FI(+)·CF3SO3 (-), the dihedral angle between the rings of the biphenyl group is 65.6?(1)°. The ring of the mesitylene group is inclined to the fluoro-benzene ring at an angle of 86.1?(3)° and the C-I-C bond angle is 97.0?(2)°. In the crystal, extremely short I?O contacts of 2.862?(5) and 2.932?(5)?Å occur, due to the strong electrostatic inter-actions between the I atom and two adjacent tri-fluoro-methane-sulfonate counter-ions. There are also C-H?F and C-H?? inter-actions present: together with the I?O bonds, these result in a three-dimensional network.

| S-EPMC4011304 | biostudies-literature

Crystal structure of (2,2'-bipyrid-yl)[2,6-bis-(1-butyl-1<i>H</i>-benzimidazol-2-yl)pyridine]-chlorido-iridium(III) tri-fluoro-methane-sulfonate.

Project description:The title complex compound, [Ir(C27H29N5)Cl(C10H8N2)](CF3SO3)2, was synthesized for a study of iridium(III)/periodate redox systems in water. The coordination geometry of the complex can be best described as distorted octa-hedral, with an r.m.s. deviation of 8.8 (8)% from ideal octa-hedral rectangular geometry. In the crystal, C-H⋯O and C-H⋯F inter-actions between the complex cation and the tri-fluoro-methane-sulfonate anions are observed, as well as a C-H⋯Cl inter-molecular inter-action between neighboring complex cations. In addition, the benzimidazole ring systems display parallel-displaced π-π stacking with centroid-centroid distances of 3.585 (3)-3.907 (3) Å. One of the two tri-fluoro-methane-sulfonate anions is disordered over two orientations with an occupancy ratio of 0.582 (6):0.418 (6). The title complex was characterized using FT-IR, cyclic voltammetry/rotating disc electrode polarography, fluorescence spectrometry, high resolution mass spectrometry, CHN elemental analysis and 1H NMR spectroscopy.

| S-EPMC5290549 | biostudies-literature

{?-Bis(1-methyl-imidazol-2-yl)methane-?N:N}bis-{[(1-methyl-imidazol-2-yl)methane-?N,N]copper(I)} bis-(tri-fluoro-methane-sulfonate).

Project description:The title compound, [Cu(2)(C(9)H(12)N(4))(3)](CF(3)SO(3))(2), contains two Cu(I) ions, three bis-(1-methyl-imidazol-2-yl)methane (Me(2)BIM) ligands, and two trifluoromethanesulfonate anions in the asymmetric unit. Each Cu(I) ion has a distorted trigonal-planar geometry and is coordinated by two N atoms from the Me(2)BIM ligand and another N atom from the Me(2)BIM that acts as a bridging ligand, another N atom of the bridging Me(2)BIM being linked to the second Cu(I) ion. The imidazole rings of Me(2)BIM form intra-molecular ?-? stacking inter-actions [centroid-centroid distances = 3.445?(2) and 3.547?(2)?Å].

| S-EPMC2971412 | biostudies-literature

(Glycol-κO,O')nitros-yl(η-penta-methyl-cyclo-penta-dien-yl)ruthenium(II) bis-(tri-fluoro-methane-sulfonate).

Project description:The title compound, [Ru(C(10)H(15))(NO)(HOCH(2)CH(2)OH)](CF(3)SO(3))(2), possesses a three-legged piano-stool geometry around the Ru atom, with an average Ru-O distance of 2.120 (6) Å and an Ru-N-O angle of 159.45 (14)°. The ethyl-eneglycol ligand forms a non-planar metallacyclic ring by chelating the Ru atom via the O atoms. The O⋯O distances of 2.554 (2) and 2.568 (2) Å are indicative of hydrogen bonding between coordinated ethyl-eneglycol and outer-sphere trifluoro-methane-sulfonate fragments. The crystal packing is stabilized by ionic forces and several CH(3)⋯·F (2.585 and 2.640 Å) and CH(3)⋯O inter-actions (2.391, 2.678, 2.694 and 2.699 Å) between the penta-methyl-cyclo-penta-dienyl ligand and trifluoro-methane-sulfonate anion. There is noticeable short inter-molecular contact [2.9039 (16) Å], between an O atom of the SO(3) group and a C atom of the penta-methyl-cyclo-penta-dienyl ligand.

| S-EPMC2960154 | biostudies-literature

4,4'-Oxybis(2,6-di-methyl-pyridinium) bis-(tri-fluoro-methane-sulfonate).

Project description:In the asymmetric unit of the title salt, C14H18N2O(2+)·2CF3O3S(-), the components are linked by two N-H?O and one C-H?O hydrogen bonds. The dipyridinium salt demonstrates a skew conformation based upon C-O-C-C torsion angles of 61.5?(3) and 15.1?(4)°. A C-O-C angle of 119.3?(2)° and C-O bond distances of 1.364?(3) and 1.389?(3)?Å are consistent with other dipyridyl ethers. The planes of the pyridyl rings exhibit a twist angle of 67.89?(8)°. One of the tri-fluoro-methane-sulfonate ions shows disorder of the F atoms [in a 0.52?(7):0.48?(7) occupancy ratio] and an O atom [0.64?(8):0.36?(8) occupancy ratio]. In the crystal, the components are linked by C-H?O inter-actions, which form chains along [101].

| S-EPMC3884303 | biostudies-literature

Crystal structure of bis-(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron tri-fluoro-methane-sulfonate.

Project description:The solid-state structure of bis-(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron tri-fluoro-methane-sulfonate, C36H38BN4 +·CF3SO3 - or (Ph2B(MesIm)2OTf), is reported. Bis(1-mesityl-1H-imidazole-?N 3)di-phenyl-boron (Ph2B(MesIm)2 + ) is a bulky ligand that crystallizes in the ortho-rhom-bic space group Pbcn. The asymmetric unit contains one Ph2B(MesIm)2 + cationic ligand and one tri-fluoro-methane-sulfonate anion that balances the positive charge of the ligand. The tetra-hedral geometry around the boron center is distorted as a result of the steric bulk of the phenyl groups. Weak inter-actions, such as ?-? stacking are present in the crystal structure.

| S-EPMC7199260 | biostudies-literature

N-(4-Fluoro-benz-yl)-3-nitro-pyridine-2,6-diamine.

Project description:In the title compound, C(12)H(11)FN(4)O(2), the pyridine ring is connected to a benzene ring by a -CH(2)-NH(2)- chain. The nitro group is twisted out of the pyridine ring plane [torsion angle O-N-C-C = 10.41?(10)°]. An intramolecular N-H?O hydrogen bond occurs. The fluoro-benzene ring is disordered over two positions [occupancy ratio = 0.59?(3):0.41?(3)]. Inter-molecular N-H?O and N-H?N hydrogen bonds stabilize the crystal structure.

| S-EPMC3120364 | biostudies-literature

Synthesis and crystal structure of a bench-stable pyridinium ketene hemiaminal: 1-(1-eth-oxy-ethen-yl)-2-[meth-yl(phen-yl)amino]-pyridin-1-ium tri-fluoro-methane-sulfonate.

Project description:The novel bench-stable N-quaternized ketene N,O-acetal, C16H19N2O+·CF3O3S-, was synthesized and its structure determined. The title compound is a rare example of a pyridinium ketene hemiaminal for which a crystal structure has been determined, joining the 2-chloro-1-(1-ethyoxyethen-yl)pyridin-1-ium tri-fluoro-methane-sulfonate salt from which it was synthesized. The cationic species of the title compound can be defined by three individually planar fragments assembling into a non-coplanar cation. The phenyl substituent extending from the amino nitro-gen atom and the ethyoxyvinyl substituent extending from the pyridine N atom are oriented on the same side of the mol-ecule and maintain the closest coplanar relationship of the three fragments. Supra-molecular inter-actions are dominated by C-H⋯O inter-actions from the cation to the SO3 side of the tri-fluoro-methane-sulfonate anion, forming a two-dimensional substructure.

| S-EPMC10439406 | biostudies-literature

Crystal structure of 2-{[2-meth-oxy-5-(tri-fluoro-meth-yl)phen-yl]iminomethyl}-4-nitro-phenol.

Project description:In the title compound, C15H11F3N2O4, the N=C bond of the central imine group adopts an E conformation. The dihedral angle between two benzene rings is 6.2 (2)°. There is an intra-molecular bifurcated O-H⋯(N,O) hydrogen bond with S(6) and S(9) ring motifs. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into a helical chain along the 31 screw axis parallel to c. The -CF3 group shows rotational disorder over two sites, with occupancies of 0.39 (2) and 0.61 (2).

| S-EPMC4518952 | 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