Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-4-[2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium naphthalene-2-sulfonate.

ABSTRACT: In the title salt, C16H18NO(+)·C10H7O3S(-), the substituents attached to the central C=C bond adopt a trans conformation and the benzene and pyridinium rings are nearly coplanar, making a dihedral angle of 6.01?(9)°. The crystal structure features weak C-H?O hydrogen bonds and C-H?? inter-actions .

SUBMITTER: Balachandar RK

PROVIDER: S-EPMC3648254 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-4-[2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium naphthalene-2-sulfonate.

Balachandar R K RK Kalainathan S S Aravindan P G PG Eappen Shibu M SM Podder Jiban J

Acta crystallographica. Section E, Structure reports online 20130413 Pt 5

In the title salt, C16H18NO(+)·C10H7O3S(-), the substituents attached to the central C=C bond adopt a trans conformation and the benzene and pyridinium rings are nearly coplanar, making a dihedral angle of 6.01 (9)°. The crystal structure features weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions . ...[more]

PMID: 23723874

Similar Datasets

2-[(E)-2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-chloro-benzene-sulfonate monohydrate.

Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)ClO(3)S(-)·H(2)O, the cation exists in an E configuration with respect to the ethenyl bond and is slightly twisted with a dihedral angle of 9.85?(5)° between the pyridinium and the benzene rings. The anion is inclined to the cation with the dihedral angles between the benzene ring of the anion and the pyridinium and benzene rings of the cation of 78.33?(6) and 68.73?(6)°, respectively. In the crystal, the cations and anions are arranged alternately into head-to-head ribbons along the c axis, with the cationic ribbons stacked along the b axis. The crystal is consolidated by O-H?O hydrogen bonds, weak C-H?O and C-H?? inter-actions. ?-? inter-actions with centroid-centroid distances of 3.6111?(7) and 3.6466?(7)?Å are also observed.

| S-EPMC3051682 | biostudies-literature

(E)-4-[2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate methanol hemisolvate.

Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·0.5CH(3)OH, the cation exists in the E configuration and the whole mol-ecule of the cation, except for the O atom of the eth-oxy group, is disordered with a site-occupancy ratio of 0.695?(5):0.305?(5). The cation is disordered in such a way that the ethenyl units of the major and minor components are related by 180° around the long mol-ecular axis. In the major component, the cation is almost planar, the dihedral angle between the pyridinium and benzene rings being 0.8?(3)°, whereas in the minor component, the dihedral angle between the two aromatic rings is 4.2?(6)°. In the crystal, the cations are stacked in an anti-parallel manner along the a axis, while the anions and methanol mol-ecules are linked through O-H?O hydrogen bonds and Br?O short contacts [3.0248?(13)?Å] into a tape along the same direction. The three components are further linked by weak C-H?O, C-H?Br and C-H?? inter-actions.

| S-EPMC3050231 | biostudies-literature

2-[(E)-2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-quinolinium 4-fluoro-benzene-sulfonate.

Project description:In the structure of the title salt, C20H20NO(+)·C6H4FO3S(-), the 4-(eth-oxy-phen-yl)ethenyl unit is disordered over two positions with a refined site-occupancy ratio of 0.610?(6):0.390?(6). The cation is nearly planar, the dihedral angle between the quinolinium and benzene rings being 6.7?(4) and 1.7?(7)° for the major and minor components, respectively. The eth-oxy group is essentially coplanar with the benzene ring [C-O-C-Cmethy = 177.1?(8) and 177.8?(12)° for the major and minor components, respectively]. In the crystal, cations and anions are linked into chains along the b-axis direction by C-H?Osulfon-yl weak inter-actions. These chains are further connected into sheets parallel to (001) by C-H?Osulfon-yl weak inter-actions. The chains are also stacked along the a axis through ?-? inter-actions involving the quinolinium and benzene rings [centroid-centroid distances = 3.636?(5)?Å for the major component and 3.800?(9)?Å for the minor component]. C-H?? inter-actions are also present.

| S-EPMC3914062 | biostudies-literature

4-{2-[4-(Dimethyl-amino)-phen-yl]ethen-yl}-1-methyl-pyridinium 3,5-dicarb-oxy-benzene-sulfonate methanol monosolvate.

Project description:In the crystal structure of the title solvated salt, C(16)H(19)N(2) (+)·C(8)H(5)O(7)S(-)·CH(3)OH, the anions and the methanol solvent mol-ecules are linked by O-H⋯O hydrogen bonds. The cations and anions are packed as alternate layers parallel to (11[Formula: see text]). The crystal structure is further stabilized by a π-π inter-action between the pyridinium and benzene rings of the cations, with a centroid-centroid distance of 3.5492 (4) Å.

| S-EPMC3274978 | biostudies-literature

4-[2-(4-But-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium tosylate.

Project description:In the title mol-ecular salt, C18H22NO(+)·C7H7O3S(-), the dihedral angle between the aromatic rings in the cation is 10.00?(9)°; its alkyl side chain adopts an extended conformation. In the crystal, weak C-H?O and ?-? [centroid-centroid distance = 3.7658?(17)?Å] inter-actions link the components, generating a three-dimensional network.

| S-EPMC3648242 | biostudies-literature

1-Methyl-4-[(E)-2-(3-hy-droxy-4-meth-oxy-phen-yl)ethen-yl]pyridinium 4-bromo-benzene-sulfonate monohydrate.

Project description:In the title hydrated salt, C15H16NO2 (+)·C6H4BrO3S(-)·H2O, the cation exists in an E conformation with respect to the ethenyl bond and is almost planar, with a dihedral angle of 2.62?(12)° between the planes of the pyridinium and benzene rings. The meth-oxy substituent deviates slightly from the plane of its attached benzene ring [Cmeth-yl-O-C-C torsion angle = -11.6?(6)°]. In the crystal, the cations, anion and water mol-ecules are linked together into chains along [010] by O-H?O hydrogen bonds and weak C-H?O inter-actions. There is a short Br?O contact [3.029?(2)?Å]. The crystal structure also features C-H?? inter-actions involving the benzene ring of the anion.

| S-EPMC3884297 | biostudies-literature

2-[(E)-2-(4-Chloro-phen-yl)ethen-yl]-1-methyl-pyridinium 4-methoxy-benzene-sulfonate.

Project description:In the asymmetric unit of the title salt, C(14)H(13)ClN(+)·C(7)H(7)O(4)S(-), there are two crystallographically independent mol-ecules for each component. Each cation adopts an E configuration with respect to the C=C bond and is slightly twisted; the dihedral angle between the pyridinium and benzene rings is 6.53?(7)° for one mol-ecule and 5.30?(7)° for the other. The meth-oxy groups in the anion mol-ecules are each twisted from the mean plane of benzene ring with torsion angles of 16.38?(19) and 4.32?(19)°. In the crystal structure, the cations are stacked in an anti-parallel manner along the a axis and the anions are linked together by C-H?O inter-actions into a layer parallel to (001). The anion layers are further linked to adjacent cations by C-H?O inter-actions. C-H?? inter-actions involving the benzene rings of both ions are also observed.

| S-EPMC2969195 | biostudies-literature

2-[(E)-2-(4-Chloro-phen-yl)ethen-yl]-1-methyl-pyridinium 4-chloro-benzene-sulfonate.

Project description:In the title salt, C(14)H(13)ClN(+)·C(6)H(4)ClO(3)S(-), the cation exists in an E configuration with respect to the ethynyl bond and is approximately planar, with a dihedral angle of 3.4?(2)° between the pyridinium and benzene rings. The anion is approximately perpendicular to the cation plane, the benzene ring of the anion making dihedral angles of 89.4?(2) and 89.9?(2)°, respectively, with the pyridinium and benzene rings of the cation. In the crystal structure, the cations are linked into a chain along the c axis by C-H?Cl inter-actions. The anions are linked to the adjacent cation chains by C-H?O and C-H?Cl inter-actions, forming a two-dimensional network parallel to the bc plane. The crystal structure is further stabilized by C-H?? inter-actions. A ?-? inter-action is also observed between the pyridinium ring and the benzene ring of the cation with a centroid-centroid distance of 3.668?(3)?Å.

| S-EPMC2969486 | biostudies-literature

4-{2-[4-(Dimethyl-amino)-phen-yl]ethen-yl}-1-methyl-pyridinium 4-nitro-benzene-sulfonate.

Project description:The asymmetric unit of the title salt, C(16)H(19)N(2) (+). C(6)H(4)NO(5)S(-), consists of two cations and two anions. The crystal structure is stabilized by π-π inter-actions between the pyridyl and phenyl rings of the cations, with a centroid-centroid distance of 3.7323 (6) Å.

| S-EPMC3343963 | biostudies-literature

2-[(E)-2-(4-Ethoxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate monohydrate.

Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·H(2)O, the cation exists in an E configuration with respect to the ethenyl bond and is slightly twisted with a dihedral angle of 8.5?(2)° between pyridinium and benzene rings. In the crystal, the cations are arranged in layers parallel to (100), with ?-? inter-actions between pyridinium and benzene rings [centroid-centroid distances = 3.651?(3) and 3.613?(3)?Å]. The anions and water mol-ecules are located between the cationic layers. The ions and water mol-ecules are linked into a three-dimensional framework by O-H?O and C-H?O hydrogen bonds.

| S-EPMC2979781 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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