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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

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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. π-π 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 π-π 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 π-π 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

(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

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

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