Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[(E)-2-(4-Chloro-phen-yl)ethen-yl]-1-methylpyridinium iodide monohydrate.

ABSTRACT: In the title compound, C(14)H(13)ClN(+)·I(-)·H(2)O, the cation is nearly planar and exists in an E configuration; the dihedral angle between the pyridinium and benzene rings is 0.98?(17)°. The cations stack in an anti-parallel manner along the a axis through two ?-? inter-actions between the pyridinium and benzene rings [centroid-centroid distances 3.569?(2) and 3.6818?(13)?Å, respectively]. The cation, anion and water mol-ecule are linked into a chain along the a axis by weak C-H?O and C-H?I inter-actions together with O-H?I hydrogen bonds and the chains are further connected into a three-dimensional network.

SUBMITTER: Chanawanno K

PROVIDER: S-EPMC2959251 | biostudies-literature | 2008 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[(E)-2-(4-Chloro-phen-yl)ethen-yl]-1-methylpyridinium iodide monohydrate.

Chanawanno Kullapa K Chantrapromma Suchada S Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20080906 Pt 10

In the title compound, C(14)H(13)ClN(+)·I(-)·H(2)O, the cation is nearly planar and exists in an E configuration; the dihedral angle between the pyridinium and benzene rings is 0.98 (17)°. The cations stack in an anti-parallel manner along the a axis through two π-π inter-actions between the pyridinium and benzene rings [centroid-centroid distances 3.569 (2) and 3.6818 (13) Å, respectively]. The cation, anion and water mol-ecule are linked into a chain along the a axis by weak C-H⋯O and C-H⋯I in ...[more]

PMID: 21201095

Similar Datasets

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

Project description:In the title compound, C(16)H(18)NO(+)·I(-)·H(2)O, the cation is essentially planar, with a dihedral angle of 3.13 (16)° between the pyridinium and benzene rings. The mol-ecule adopts an E configuration with respect to the alkene double bond. In the crystal structure, the cations are packed in an anti--parallel manner through π-π inter-actions between adjacent pyridinium and benzene rings along the a axis, with centroid-to-centroid distances of 3.615 (2) and 3.630 (2) Å. Water mol-ecules bind the iodide ions through O-H⋯I hydrogen bonds into layers. These layers link with the cations through weak C-H⋯O and C-H⋯I inter-actions.

| S-EPMC2915214 | biostudies-literature

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

Project description:The title salt crystallized as the monohydrate C15H16NO2 (+)·C6H4BrSO3 (-)·H2O. The cation exists in an E conformation with respect to the ethynyl bond and is essentially planar, with a dihedral angle of 6.52 (14)° between the pyridinium and the benzene rings. The hy-droxy and meth-oxy substituents are coplanar with the benzene ring to which they are attached, with an r.m.s. deviation of 0.0116 (3) Å for the nine non-H atoms [Cmeth-yl-O-C-C torsion angle = -0.8 (4)°]. In the crystal, the cations and anions are stacked by π-π inter-actions, with centroid-centroid distances of 3.7818 (19) and 3.9004 (17) Å. The cations, anions and water mol-ecules are linked by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions, forming a three-dimensional network.

| S-EPMC3885091 | 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⋯π inter-actions. π-π inter-actions with centroid-centroid distances of 3.6111 (7) and 3.6466 (7) Å are also observed.

| S-EPMC3051682 | biostudies-literature

2-[(E)-2-(4-Ethoxy-phen-yl)ethen-yl]-1-methyl-quinolinium iodide dihydrate.

Project description:In the title compound, C(20)H(20)NO(+)·I(-)·2H(2)O, the cation is almost planar (r.m.s. deviation = 0.038?Å) and exists in an E configuration. The dihedral angle between the quinolinium ring system and the benzene ring is 0.7?(4)°. In the crystal structure, the cations are stacked in an anti-parallel manner along [100] with ?-? inter-actions between the pyridinium and ethoxy-benzene rings [centroid-centroid distance = 3.678?(5)?Å]. The cations, iodide anions and water mol-ecules are linked together through O-H?O, O-H?I and C-H?I hydrogen bonds into a two-dimensional network parallel to (001).

| S-EPMC2984024 | biostudies-literature

N-(4-Chloro-phen-yl)-N'-(3-methyl-phen-yl)succinamide monohydrate.

Project description:In the title hydrate, C(17)H(17)ClN(2)O(2)·H(2)O, the dihedral angles formed by the aromatic rings of the chloro-benzene and methyl-benzene groups with the mean planes of their attached NH-C(O)-CH(2) fragments are 16.6 (2) and 22.8 (2)°, respectively. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the components into a two-dimensional network parallel to the ab plane.

| S-EPMC3200603 | biostudies-literature

4-[(4-Chloro-phen-yl)(phen-yl)-meth-yl]-piperazin-1-ium picrate monohydrate.

Project description:The asymmetric unit of the title compound, C(17)H(20)ClN(2) (+)·C(6)H(2)N(3)O(7) (-)·H(2)O, contains a piperazin-1-ium cation, a picrate anion and one solvent water mol-ecule. The piperazene ring is protonated at one N atom and adopts a highly distorted chair conformation with the chloro-pheny(phen-yl)methyl substituent on the second N atom in an equatorial position. The crystal structure is stabilized by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC3414941 | 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-(4-Chloro-phen-oxy)-N'-[2-(4-chloro-phen-oxy)acet-yl]acetohydrazide monohydrate.

Project description:In the title compound, C(16)H(14)Cl(2)N(2)O(4)·H(2)O, the hydrazine and water mol-ecules are both located on twofold axes. The C-N-N-C torsion angle is -72.66?(1)° and the dihedral angle between the two benzene rings is 67.33?(1)°. In the crystal, mol-ecules are linked into a layer structure by a combination of O-H?O, N-H?O and C-H?O hydrogen bonds. Adjacent layers are linked into a three-dimensional network by Cl?Cl inter-actions [3.400?(2)?Å]. C-H?? inter-actions are also observed.

| S-EPMC3009049 | biostudies-literature

3-(4-Chloro-phen-yl)-1-[(E)-1-(4-chloro-phen-yl)-2-(4-methyl-phenyl-sulfan-yl)ethen-yl]-4-(4-methyl-phenyl-sulfan-yl)-1H-pyrazole.

Project description:In the title compound, C(31)H(24)Cl(2)N(2)S(2), the pyrazole ring adopts planar conformation with a maximum deviation of 0.002?(2)?Å. The chloro-phenyl rings are twisted out of the plane of the pyrazole ring by 75.1?(1) and 39.5?(1)°. The crystal packing is controlled by weak intermolecular C-H?? interactions.

| S-EPMC2971206 | biostudies-literature

Crystal structures and Hirshfeld surface analyses of the two isotypic compounds (<i>E</i>)-1-(4-bromo-phen-yl)-2-[2,2-di-chloro-1-(4-nitro-phen-yl)ethen-yl]diazene and (<i>E</i>)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(4-nitro-phen-yl)ethen-yl]diazene.

Project description:In the two isotypic title compounds, C14H8BrCl2N3O2, (I), and C14H8Cl3N3O2, (II), the substitution of one of the phenyl rings is different [Br for (I) and Cl for (II)]. Aromatic rings form dihedral angles of 60.9 (2) and 64.1 (2)°, respectively. Mol-ecules are linked through weak X⋯Cl contacts [X = Br for (I) and Cl for (II)], C-H⋯Cl and C-Cl⋯π inter-actions into sheets parallel to the ab plane. Additional van der Waals inter-actions consolidate the three-dimensional packing. Hirshfeld surface analysis of the crystal structures indicates that the most important contributions for the crystal packing for (I) are from C⋯H/H⋯C (16.1%), O⋯H/H⋯O (13.1%), Cl⋯H/H⋯Cl (12.7%), H⋯H (11.4%), Br⋯H/H⋯Br (8.9%), N⋯H/H⋯N (6.9%) and Cl⋯C/C⋯Cl (6.6%) inter-actions, and for (II), from Cl⋯H / H⋯Cl (21.9%), C⋯H/H⋯C (15.3%), O⋯H/H⋯O (13.4%), H⋯H (11.5%), Cl⋯C/C⋯Cl (8.3%), N⋯H/H⋯N (7.0%) and Cl⋯Cl (5.9%) inter-actions. The crystal of (I) studied was refined as an inversion twin, the ratio of components being 0.9917 (12):0.0083 (12).

| S-EPMC6690453 | 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