Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[(2-Chloro-ethyl)amino]quinolinium chloride monohydrate.

ABSTRACT: In the title salt hydrate, C(11)H(12)ClN(2) (+)·Cl(-)·H(2)O, the quinolin-ium core is essentially planar (r.m.s. deviation = 0.027?Å) with the chloro-ethyl side chain being almost orthogonal to the core [C-N-C-C torsion angle = -80.0?(3)°]. In the crystal packing, the water mol-ecule bridges three species, forming donor inter-actions to two chloride anions and accepting a hydrogen bond from the quinolinium H atom. The chloride anion accepts a hydrogen bond from the amine N atom with the result that a two-dimensional supra-molecular array is formed in the ac plane. A C-H?Cl interaction also occurs.

SUBMITTER: de Souza MV

PROVIDER: S-EPMC2971810 | biostudies-other | 2009 Nov

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-[(2-Chloro-ethyl)amino]quinolinium chloride monohydrate.

de Souza Marcus V N MV Tiekink Edward R T ER Wardell James L JL Wardell Solange M S V SM

Acta crystallographica. Section E, Structure reports online 20091121 Pt 12

In the title salt hydrate, C(11)H(12)ClN(2) (+)·Cl(-)·H(2)O, the quinolin-ium core is essentially planar (r.m.s. deviation = 0.027 Å) with the chloro-ethyl side chain being almost orthogonal to the core [C-N-C-C torsion angle = -80.0 (3)°]. In the crystal packing, the water mol-ecule bridges three species, forming donor inter-actions to two chloride anions and accepting a hydrogen bond from the quinolinium H atom. The chloride anion accepts a hydrogen bond from the amine N atom with the result t ...[more]

PMID: 21578845

Similar Datasets

(E)-2-[4-(Di-ethyl-amino)-styr-yl]-1-methyl-quinolinium 4-fluoro-benzene-sulfonate monohydrate.

Project description:In the title hydrated molecular salt, C22H25N2 (+)·C6H4FO3S(-)·H2O, the cation displays whole mol-ecule disorder over two sets of sites in a 0.780?(5):0.220?(5) ratio. The quinolinium ring system is essentially planar, with r.m.s. deviations of 0.0162 and 0.0381?Å for the major and minor disorder components, respectively. The dihedral angles between the mean plane of the quinolinium ring system and the benzene ring are 5.1?(3) and 7.7?(11)°, respectively, for the major and minor components in the cation. In the crystal, cations, anions and water mol-ecules are linked into chains along [010] by O-H?O hydrogen bonds and are further connected into a three-dimensional network by weak C-H?O and C-H?F inter-actions. In addition, ?-? inter-actions with centroid-centroid distances of 3.634?(3), 3.702?(5) and 3.838?(5)?Å are observed.

| S-EPMC3790381 | biostudies-literature

7-Chloro-4-(2-hy-droxy-ethyl-amino)-quinolin-1-ium chloride.

Project description:In the title salt, C11H12ClN2O(+)·Cl(-), the ten non-H atoms comprising the quinolinium residue are coplanar (r.m.s. deviation = 0.041?Å) and the hy-droxy-ethyl group is approximately perpendicular to this plane [Cring-N-Cmethyl-ene-C torsion angle = -74.61?(18)°]. A supra-molecular chain aligned along [101] mediated by charge-assisted O/N-H?Cl(-) hydrogen bonds features in the crystal packing. Chains are connected into a three-dimensional architecture by C-H?O(hy-droxy) inter-actions.

| S-EPMC3998632 | biostudies-literature

3-Chloro-2-methyl-anilinium chloride monohydrate.

Project description:In the title hydrated salt, C7H9ClN(+)·Cl(-)·H2O, the organic cations, anions and water mol-ecules are connected by N-H?Cl, N-H?O and O-H?Cl hydrogen bonds. These inter-actions lead to the formation of layers parallel to the ac plane.

| S-EPMC4051040 | biostudies-literature

(E)-2-[4-(Di-ethyl-amino)-styr-yl]-1-methyl-quinolin-1-ium 4-chloro-benzene-sulfonate monohydrate.

Project description:The asymmetric unit of the title hydrated salt, C22H25N2 (+)·C6H4ClO3S(-)·H2O, comprises two 2-[4-(di-ethyl-amino)-styr-yl]-1-methyl-quinolin-1-ium cations, two 4-chloro-benzene-sul-fon-ate anions and two solvent water mol-ecules. One ethyl group of both cations displays disorder over two positions in a 0.659?(2):0.341?(2) ratio in one mol-ecule and in a 0.501?(2):0.499?(2) ratio in the other. The sulfonate group of one anion is also disordered over two positions in a 0.893?(7):0.107?(7) ratio. The dihedral angle between the mean plane of the quinolinium ring system and that of benzene ring is 10.57?(18)° in one cation and 14.4?(2)° in the other. In the crystal, cations, anions and water mol-ecules are linked into chains along the [010] direction by O-H?Osulfonate hydrogen bonds, together with weak C-H?Osulfonate and C-H?Cl inter-actions. The cations are stacked by ?-? inter-actions, with centroid-centroid distances in the range 3.675?(2)-4.162?(3)?Å.

| S-EPMC3998564 | biostudies-literature

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

Project description:In the title compound, C(20)H(21)N(2) (+)·C(7)H(7)O(4)S(-)·H(2)O, the cation is nearly planar and exists in the E configuration. The cations and anions form individual chains along the b axis and are inter-connected by weak C-H?O inter-actions. The 4-methoxy-benzensulfonate anions are linked to water mol-ecules through O-H?O hydrogen bonds, forming a three-dimensional network. The crystal structure is further stabilized by a C-H?? inter-action involving the methoxy-phenyl ring. The sulfonate anion is also involved in a weak intra-molecular C-H?O inter-action which generates an S(5) ring motif.

| S-EPMC2960777 | biostudies-literature

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

Project description:In the title compound, C(20)H(21)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, the cation is essentially planar, as indicated by the dihedral angle of 2.79 (13)° between the quinolinium and the dimethylaminophenyl rings, and exists in the E configuration. The π-conjugated planes of the cation and the anion are inclined to each other at a dihedral angle of 66.95 (12)°. The cation is linked to the anion through C-H⋯O hydrogen bonds and the anion is further linked with the water mol-ecule by O-H⋯O hydrogen bonds, forming a three-mol-ecule unit. These units are arranged in a face-to-face manner into a ribbon-like structure along the b axis. The ribbons are stacked along the c axis. The crystal structure is further stabilized by C-H⋯π inter-actions involving the dimethyl-amino-phenyl and methyl-phenyl rings. A π-π inter-action with a centroid-centroid distance of 3.6074 (19) Å is also observed.

| S-EPMC2967986 | biostudies-literature

3-[(4-Amino-5-chloro-2-ethoxy-benz-amido)meth-yl]pyrrolo[2,1-c][1,4]oxazin-5-ium chloride monohydrate.

Project description:The title compound, C(17)H(25)ClN(3)O(3) (+)·Cl(-)·H(2)O, is a monohydrated hydro-chloride salt of a new derivative of mosapride, which is a pharmaceutical compound possessing gastrointestinal pro-kinetic activity. The chloride anion accepts hydrogen bonds from the NH group of the pyrrolooxazine fused-ring system and from the amine group, and the water mol-ecules form hydrogen bonds that bridge between the chloride anion and the C=O bond of the amide.

| S-EPMC2967935 | biostudies-literature

2-[Bis(2-amino-ethyl)amino]ethanaminium chloride dichloro-methane solvate.

Project description:In the title compound, C(6)H(19)N(4) (+)·Cl(-)·CH(2)Cl(2), the non-H atoms of the ammonium ion show non-crystallographic C(3) symmetry. The chloride ion is embedded in a framework of seven crystallographically independent hydrogen bonds (five N-H?Cl and two C-H?Cl), which form layers parallel to the (100) plane. Two N---H...N bonds also occur.

| S-EPMC2960024 | biostudies-literature

4-Amino-pyridinium 2-chloro-4-nitro-benzoate monohydrate.

Project description:In the title hydrated mol-ecular salt, C5H7N2(+)·C7H3ClNO4(-)·H2O, the ions and water mol-ecules assemble into ribbons of R6(5)(22) rings along the c axis via O(water)-H⋯O(-), N(+)-H⋯O(water) and N-H⋯O(-) hydrogen bonds. N-H⋯O(-) hydrogen bonds connect adjacent ribbons along the c-axis direction via R4(4)(12) rings, forming hydrogen-bonded layers. The CO2 and NO2 groups make dihedral angles of 81.8 (2) and 1.4 (2)°, respectively, with the ring in the anion.

| S-EPMC3588959 | biostudies-literature

2-(4-Chloro-benzo-yl)-1-(diamino-methyl-ene)hydrazinium chloride monohydrate.

Project description:In the cation of the title compound, C(8)H(10)ClN(4)O(+)·Cl(-)·H(2)O, the guanidinium group is planar (maximum deviation = 0.0001?Å) and nearly perpendicular to carboxamide group, making a dihedral angle of 87.0?(3)°. The N atoms of the guanidine fragment have a planar trigonal configuration and the N atom of the carboxamide group adopts a pyramidal configuration. In the crystal structure, inter-molecular N-H?O, N-H?Cl and O-H?Cl hydrogen bonds link the cations, anions and water mol-ecules into layers parallel to the bc plane.

| S-EPMC2979199 | 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