Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Methyl-4-[(E)-2-(2-thien-yl)ethen-yl]pyridinium 4-chloro-benzene-sulfonate.

ABSTRACT: In the title compound, C(12)H(12)NS(+)·C(6)H(4)ClO(3)S(-), the cation is almost planar and exists in the E configuration. The cations and anions form alternate layers parallel to the ab plane. Within each layer, both cations and anions form chains directed along the b axis. The mol-ecules are inter-connected by weak C-H?O inter-actions into a three-dimensional network. The crystal structure is further stabilized by C-H?? inter-actions involving the thio-phene ring. The sulfonate and thio-phene groups are involved in weak intra-molecular C-H?O and C-H?S inter-actions, respectively. The latter intra-molecular hydrogen bonds produce S(5) ring motifs.

SUBMITTER: Chantrapromma S

PROVIDER: S-EPMC2960744 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Methyl-4-[(E)-2-(2-thien-yl)ethen-yl]pyridinium 4-chloro-benzene-sulfonate.

Chantrapromma Suchada S Laksana Chotika C Ruanwas Pumsak P Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20080213 Pt 3

In the title compound, C(12)H(12)NS(+)·C(6)H(4)ClO(3)S(-), the cation is almost planar and exists in the E configuration. The cations and anions form alternate layers parallel to the ab plane. Within each layer, both cations and anions form chains directed along the b axis. The mol-ecules are inter-connected by weak C-H⋯O inter-actions into a three-dimensional network. The crystal structure is further stabilized by C-H⋯π inter-actions involving the thio-phene ring. The sulfonate and thio-phene g ...[more]

PMID: 21201916

Similar Datasets

1-Methyl-4-[(E)-2-(2-thien-yl)-ethen-yl]-pyridinium 4-methyl-benzene-sulfonate.

Project description:In the title compound, C(12)H(12)NS(+)·C(7)H(7)O(3)S(-), the cation exists in an E configuration with respect to the ethenyl C=C bond. The cation is essentially planar with a dihedral angle of 1.94?(10)° between the pyridinium and thio-phene rings. The benzene ring of the anion makes dihedral angles of 75.23?(10) and 76.83?(10)°, respectively, with the pyridinium and thio-phene rings. In the crystal structure, cations and anions form alternate layers parallel to the bc plane. Within each layer, both cations and anions are arranged into chains directed along the b axis. The cation chain and the anion chain are inter-connected by weak C-H?O inter-actions into a three-dimensional network. The crystal structure is further stabilized by C-H?? inter-actions.

| S-EPMC2959609 | 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

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

Bis{4-[(E)-2-(1H-indol-3-yl)ethen-yl]-1-methyl-pyridinium} 4-chloro-benzene-sulfonate nitrate.

Project description:In the title mixed salt, 2C16H15N2 (+)·C6H4ClO3S(-)·NO3 (-), one of the cations shows whole mol-ecule disorder over two sets of sites in a 0.711?(7):0.289?(7) ratio. The 4-chorobenzenesulfon-ate anion is also disordered over two orientations in a 0.503?(6):0.497?(6) ratio. The cations are close to planar, the dihedral angles between the pyridinium and indole rings being 1.48?(3)° in the ordered cation, and 5.62?(3) and 2.45?(3)°, respectively, for the major and minor components of the disordered cation. In the crystal, the cations are stacked in an anti-parallel manner approximately along the a-axis direction and linked with the anions via N-H?O hydrogen bonds and C-H?O inter-actions, generating a three-dimensional network. Weak C-H?? and ?-? inter-actions [with centroid-centroid distances of 3.561?(2)-3.969?(7)?Å] are also observed.

| S-EPMC3885032 | biostudies-literature

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

1-Methyl-2-[(E)-2-(2-thien-yl)ethen-yl]quinolinium 4-bromo-benzene-sulfonate.

Project description:In the title compound, C(16)H(14)NS(+)·C(6)H(4)BrO(3)S(-), the cation exists in an E configuration and is essentially planar, the dihedral angle between the quinolinium and thio-phene rings being 3.45?(9)°. The anion is inclined to the cation with dihedral angles of 75.43?(8) and 72.03?(11)°, respectively between the benzene ring and the quinolinium and thio-phene rings. In the crystal, the cations and anions are arranged individually into separate chains along the c axis. The cation chains are stacked in an anti-parallel manner along the a axis by ??? inter-actions with centroid-centroid distances of 3.7257?(13) and 3.7262?(14)?Å. Weak C-H?O and C-H?? inter-actions link the cations and anions into a three-dimensional network. Short Br?S [3.7224?(5)?Å] and Br?O [3.4267?(16)?Å] contacts are also observed.

| S-EPMC2979024 | biostudies-literature

2-[(E)-2-(1H-Indol-3-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate.

Project description:In the title compound, C(16)H(15)N(2) (+)·C(6)H(4)BrO(3)S(-), the cation exists in the E configuration and is essentially planar with a dihedral angle of 3.10?(5)° between the pyridinium ring and the indole ring system. The ?-conjugated planes of the cation and the anion are inclined to each other at a dihedral angle of 64.32?(4)°. In the crystal structure, the cations are stacked in an anti-parallel manner along the a axis. The anions are linked into a chain along the a axis. The cations and the anions are linked into a three-dimensional network by N-H?O and weak C-H?O hydrogen bonds. The crystal structure is further stabilized by C-H?? inter-actions. A ?-? inter-action between the five-membered heterocyclic ring of the indole system and the pyridinium ring is also observed with a centroid-centroid distance of 3.5855?(7)?Å.

| S-EPMC2977651 | 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-(1H-Indol-3-yl)ethen-yl]-1-methyl-pyridinium 4-chloro-benzene-sulfonate.

Project description:In the title compound, C(16)H(15)N(2) (+)·C(6)H(4)ClO(3)S(-), the cation exists in an E configuration with respect to the central C=C bond and is approximately planar, with a dihedral angle of 2.95?(5)° between the pyridinium and indole rings. The mean plane of the ?-conjugated system of the cation and the benzene ring of the anion are inclined to each other at a dihedral angle of 69.65?(4)°. In the crystal packing, the cations are stacked in an anti-parallel manner along the a axis, resulting in a ?-? inter-action with a centroid-centroid distance of 3.5889?(7)?Å. The anions are linked into a chain along the a axis by weak C-H?O inter-actions. The cations are linked with the anions into a three-dimensional network by N-H?O hydrogen bonds and weak C-H?O inter-actions. There are also short O?Cl [3.1272?(10)?Å] and C?O [3.1432?(14)-3.3753?(14)?Å] contacts. The crystal structure is further stabilized by C-H?? inter-actions.

| S-EPMC2977504 | biostudies-other

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

Project description:In the title compound, C(14)H(13)ClN(+)·C(6)H(4)BrO(3)S(-), the cation exists in an E configuration with respect to the ethenyl bond and is almost planar, the dihedral angle between the pyridinium and the benzene rings being 2.80?(7)°. The dihedral angles between the benzene ring of the anion and the pyridinium and benzene rings of the cation are 80.88?(7) and 79.05?(7)°, respectively. In the crystal, the cations are stacked into columns along the a axis as a result of ?-? inter-actions between the pyridinium and chloro-benzene rings with a Cg?Cg distance of 3.6976?(8)?Å. The anions are linked into chains along the a axis by weak C-H?O inter-actions. These anion chains are linked to adjacent cations by additional weak C-H?O and C-H?Br inter-actions, forming a two-dimensional network parallel to the ab plane. There are also short O?Br [3.2567?(11)?Å] and C?O [2.9917?(18)?Å] contacts. The crystal structure is further stabilized by C-H?? inter-actions involving the aromatic ring of the anion.

| S-EPMC2977483 | biostudies-other

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