Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]-pyridinium benzene-sulfonate mono-hydrate.

ABSTRACT: The asymmetric unit of the title compound, C(17)H(20)NO(3) (+)·C(6)H(5)O(3)S(-)·H(2)O, comprises two 1-methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]pyridinium cations, two benzene-sulfonate anions and two water mol-ecules. The cations exist in the E conformation with respect to the C=C bond; one cation is essentially planar while the other is slightly twisted, the dihedral angles between the pyridinium and phenyl rings being 1.23 (14) and 6.64 (13)°, respectively. In the crystal, cations, anions and water mol-ecules are linked by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions into chains along the b axis. π-π inter-actions with centroid-centroid distances in the range 3.5557 (16)-3.6876 (16) Å are observed. C-H⋯π inter-actions and a C⋯O short contact [2.94 (4) Å] are also observed.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3297944 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1-Methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]pyridinium 4-meth-oxy-benzene-sulfonate monohydrate.

Project description:In the title compound, C(17)H(20)NO(3) (+)·C(7)H(7)O(4)S(-)·H(2)O, the cation exists in an E configuration with respect to the C=C bond and is twisted with a dihedral angle of 17.81?(8)° between the pyridinium and benzene rings. The benzene ring of the anion is almost parallel to the pyridinium ring [dihedral angle = 3.45?(9)°], whereas it is inclined to the benzene ring of the cation [dihedral angle = 17.62?(8)°]. The crystal structure is stabilized by O-H?O hydrogen bonds and weak C-H?O inter-actions which link the cations, anions and water mol-ecules into chains along the a axis. ?-? inter-actions with centroid-centroid distances of 3.7751?(9) and 3.7920?(11)?Å are also observed.

| S-EPMC3100012 | biostudies-literature

(E)-2-[4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium benzene-sulfonate mono-hydrate.

Project description:The asymmetric unit of the title compound, C(18)H(23)N(2) (+)·C(6)H(5)O(3)S(-)·H(2)O, comprises a 2-[4-(diethyl-amino)-styr-yl]-1-methyl-pyridinium cation, a benzene-sulfonate anion and a solvent water mol-ecule. One ethyl substituent of the diethyl-amino group of the cation is disordered over two positions in a 0.73789 (9):0.26211 (9) ratio. The cation exists in the E configuration with respect to the C=C bond and the π-conjugated system is essentially planar with a dihedral angle of 0.82 (10)° between the pyridinium and benzene rings. The cation and anion are almost orthogonal with a dihedral angle of 86.71 (10)° between the π-conjugated system of the cation and benzene ring of the anion. In the crystal, mol-ecules are arranged into chains along [001] and adjacent chains are linked by weak C-H⋯O inter-actions. The crystal is further stablilized by O-H⋯O hydrogen bonds and weak C-H⋯π inter-actions.

| S-EPMC3051968 | biostudies-literature

1-Methyl-2-[(E)-2,4,5-trimeth-oxy-styr-yl]-pyridinium iodide.

Project description:In the title compound, C(17)H(20)NO(3) (+)·I(-), the cation exists in the E configuration. The pyridinium and benzene rings are close to coplanar, with a dihedral angle of 7.43?(12)° between them. The three meth-oxy groups of 2,4,5-trimeth-oxy-phenyl are essentially coplanar with the benzene plane, with C-O-C-C torsion angles of 1.0?(3), -1.9?(3) and 3.6?(3)°. A weak intra-molecular C-H?O inter-action generates an S(6) ring motif. In the crystal, the cations are stacked in columns in an anti-parallel manner along the a axis through ?-? inter-actions, with a centroid-centroid distance of 3.7714?(16)?Å. The iodide anion is situated between the columns and linked to the cation by a weak C-H?I inter-action.

| S-EPMC3011747 | biostudies-literature

(E)-2-[4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium 4-meth-oxy-benzene-sulfonate monohydrate.

Project description:In the cation of the title compound, C(18)H(23)N(2) (+)·C(7)H(7)O(4)S(-)·H(2)O, one ethyl group of the diethyl-amino unit is disordered over two sets of sites in a 0.665?(6):0.335?(6) ratio. The styrylpyridinium unit is nearly planar, with a dihedral angle between the pyridinium and benzene rings of 4.27?(8)°. In the crystal, the anion ring is almost perpendicular to the aromatic rings of the cation; the sulfonate-substituted benzene ring forms dihedral angles of 89.60?(8) and 89.37?(8)°, respectively, with the pyridinium and benzene rings of the cation. In the crystal, the three components are linked into a three-dimensional network by O-H?O and C-H?O hydrogen bonds. ?-? inter-actions with centroid-centroid distances of 3.6999?(9) and 3.7106?(9)?Å are also present.

| S-EPMC3435741 | biostudies-literature

(E)-2-[4-(Dimethyl-amino)-styr-yl]-1-methyl-pyridinium 4-methyl-benzene-sulfonate monohydrate.

Project description:The cation of the title compound, C(16)H(19)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, exists in the E configuration with respect to the C=C double bond and is essentially planar, the dihedral angle between the pyridinium and benzene rings being 3.55?(13)°. In the crystal, ?-conjugated planes of cations and anions are inclined to each other at 84.30?(11)°. The crystal structure is stabilized by O-H?O hydrogen bonds and weak C-H?O inter-actions, which link the cations, anions and water mol-ecules into chains along the b axis. These chains are stacked along the a axis by ?-? inter-actions with centroid-centroid distances of 3.6032?(16) and 3.6462?(16)?Å.

| S-EPMC3007387 | biostudies-literature

2-[(E)-4-(Dimethyl-amino)-styr-yl]-1-methyl-pyridinium 4-chloro-benzene-sulfonate monohydrate.

Project description:In the title hydrated mol-ecular salt, C(16)H(19)N(2) (+)·C(6)H(4)ClO(3)S(-)·H(2)O, the 2-[4-(dimethyl-amino)-styr-yl]-1-methyl-pyridinium cation exists in an E configuration with respect to the C=C bond and is slightly twisted, with the dihedral angle between the pyridinium and benzene rings being 9.33?(10)°. In the crystal structure, the packing is stabilized by O-H?O hydrogen bonds and weak C-H?O inter-actions, which link the cations, anions and water mol-ecules into chains propagating in [010]. These chains are stacked along the a axis by ?-? inter-actions, with centroid-to-centroid distances of 3.6429?(12) and 3.6879?(12)?Å; weak C-H?? inter-actions are also observed.

| S-EPMC3009047 | biostudies-literature

(E)-2-[4-(Diethyl-amino)-styr-yl]-1-methyl-pyridinium 4-chloro-benzene-sulfonate monohydrate.

Project description:In the title hydrated mol-ecular salt, C(18)H(23)N(2) (+)·C(6)H(4)ClO(3)S(-)·H(2)O, which shows moderate biological activity against methicillin-resistant Staphylococcus aureus (MRSA), one ethyl group of the 2-[4-(diethyl-amino)-styr-yl]-1-methyl-pyridinium cation is disordered over two orientations in a 0.604?(13):0.396?(13) ratio. The main part of the cation is nearly planar with a dihedral angle of 4.50?(10)° between the pyridinium and benzene rings. In the crystal, the components are linked by O-H?O hydrogen bonds and C-H?O weak inter-actions. Aromatic ?-? stacking inter-actions with centroid-centroid separations of 3.7363?(12) and 3.7490?(13)?Å also occur.

| S-EPMC3200709 | biostudies-literature

2-Amino-5-methyl-pyridinium 3-carb-oxy-4-hy-droxy-benzene-sulfonate.

Project description:The asymmetric unit of the title salt, C(6)H(9)N(2) (+)·C(7)H(5)O(6)S(-), contains two crystallographically independent 2-amino-5-methylpyridinium cations and two sulfosalicylate anions. In the crystal structure, the sulfonate group of each 3-carb-oxy-4-hy-droxy-benzene-sulfonate anion inter-acts with the corresponding 2-amino-5-methyl-pyridinium cation via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ionic units are linked by N-H?O, O-H?O and C-H?O hydrogen bonds. Furthermore, the crystal structure is stabilized by ?-? inter-actions between the benzene and pyridine rings [centroid-centroid distances = 3.5579?(8) and 3.8309?(8)?Å]. There are also intra-molecular O-H?O hydrogen bonds in the anions, which generate S(6) ring motifs.

| S-EPMC3007532 | biostudies-literature

2-Amino-6-methyl-pyridinium 4-methyl-benzene-sulfonate.

Project description:In the asymmetric unit of the title salt, C6H9N2 (+)·C7H7O3S(-), there are two independent 2-amino-6-methyl-pyridinium cations and two independent 4-methyl-benzene-sulfonate anions. Both cations are protonated at their pyridine N atoms and their geometries reveal amine-imine tautomerism. In the 4-methyl-benzene-sulfonate anions, the carboxyl-ate groups are twisted out of the benzene ring planes by 88.4?(1) and 86.2?(2)°. In the crystal, the sulfonate O atoms of an anion inter-act with the protonated N atoms and the 2-amino groups of a cation via a pair of N-H?O hydrogen bonds, forming an R 2 (2)(8) ring motif. These motifs are connected via N-H?O hydrogen bonds, forming chains running along the a-axis direction. Within the chains there are weak C-H?O hydrogen bonds present. In addition, aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.771?(2), 3.599?(2), 3.599?(2) and 3.497?(2)?Å] involving neighbouring chains are also observed.

| S-EPMC4011207 | biostudies-literature

(E)-Methyl N'-(2,4,5-trimeth-oxy-benzyl-idene)hydrazinecarboxyl-ate.

Project description:The title mol-ecule, C(12)H(16)N(2)O(5), adopts a trans configuration with respect to the C=N bond. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains in [001], and weak inter-molecular C-H?O inter-actions further link the chains into corrugated layers parallel to the bc plane.

| S-EPMC3213474 | 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