Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

8-Hy-droxy-5,7-dimethyl-quinolin-1-ium chloride dihydrate.

ABSTRACT: In the title hydrated salt, C11H12NO(+)·Cl(-)·2H2O, the quinoline ring system is essentially planar, with a maximum deviation of 0.005?(1)?Å for all non-H atoms. In the crystal, the three components are linked by O-H?O, N-H?O, O-H?Cl and weak C-H?O hydrogen bonds, forming a layer structure parallel to the ac plane. The crystal structure is further stabilized by ?-? stacking inter-actions, with centroid-centroid distances of 3.5213?(6) and 3.7176?(6)?Å.

SUBMITTER: Thanigaimani K

PROVIDER: S-EPMC3588230 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

8-Hy-droxy-5,7-dimethyl-quinolin-1-ium chloride dihydrate.

Thanigaimani Kaliyaperumal K Khalib Nuridayanti Che NC Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20121208 Pt 1

In the title hydrated salt, C11H12NO(+)·Cl(-)·2H2O, the quinoline ring system is essentially planar, with a maximum deviation of 0.005 (1) Å for all non-H atoms. In the crystal, the three components are linked by O-H⋯O, N-H⋯O, O-H⋯Cl and weak C-H⋯O hydrogen bonds, forming a layer structure parallel to the ac plane. The crystal structure is further stabilized by π-π stacking inter-actions, with centroid-centroid distances of 3.5213 (6) and 3.7176 (6) Å. ...[more]

PMID: 23476428

Similar Datasets

8-Hy-droxy-5,7-dimethyl-quinolin-1-ium hydrogen sulfate.

Project description:The quinoline ring system of the title salt, C11H12NO(+)·HSO4(-), is essentially planar, with a maximum deviation of 0.054?(2)?Å for all non H atoms. In the crystal, the cations and anions are linked via N-H?O, O-H?O and weak C-H?O hydrogen bonds, and are stacked respectively in columns along the a axis. ?-? stacking inter-actions, with centroid-centroid distances of 3.5473?(12) and 3.6926?(12)?Å, are also observed. The crystal studied was an inversion twin with refined components of 0.43?(7):0.57?(7).

| S-EPMC3588270 | biostudies-other

8-Hy-droxy-5-(hy-droxy-meth-yl)quinolin-1-ium chloride.

Project description:The title compound, C(10)H(10)NO(2) (+)·Cl(-), contains a quinoline ring system which is essentially planar, with the largest deviation from the mean plane being 0.017?(1)?Å. In the crystal, the ion pairs and their inversion-symmetry-related partners are linked by N-H?Cl and O-H?Cl hydrogen bonds to form tetramers which are further connected through O-H?O hydrogen bonds, building infinite one-dimensional chains parallel to the [010] direction.

| S-EPMC3393256 | 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

8-Hy-droxy-quinolin-1-ium nitrate.

Project description:In the title salt, C(9)H(8)NO(+)·NO(3) (-), the quinoline ring system is essentially planar with a maximum deviation of 0.043?(1)?Å. In the crystal, an R(2) (2)(7) ring motif is formed by inter-molecular N-H?O and C-H?O hydrogen bonds between the cation and the anion. In addition, inter-molecular O-H?O and C-H?O hydrogen bonds link the two ions, generating an R(2) (2)(8) ring motif. These sets of ring motifs are further linked into a ribbon along the a axis via inter-molecular C-H?O hydrogen bonds.

| S-EPMC3009201 | biostudies-literature

8-Hy-droxy-quinolin-1-ium hydrogen sulfate monohydrate.

Project description:In the crystal structure of the title salt hydrate, C9H8NO(+)·HSO4 (-)·H2O, the quinoline N-H atoms are hydrogen bonded to the bis-ulfate anions. The bis-ulfate anions and water mol-ecules are linked together by O-H?O hydrogen-bonding inter-actions. The cations and anions form separate layers alternating along the c axis, which are linked by N-H?O and O-H?O hydrogen bonds into a two-dimensional network parallel to (100). Further O-H?O contacts connect these layers, forming a three-dimensional network, in which two R 4 (4)(12) rings and C 2 (2)(13) infinite chains can be identified.

| S-EPMC3884397 | biostudies-literature

rac-5-Acetyl-6-hy-droxy-3,6-dimethyl-4-phenyl-2H-4,5,6,7-tetra-hydro-indazol-1-ium chloride.

Project description:The structure of the title compound, C(17)H(21)N(2)O(2) (+)·Cl(-), is of inter-est with respect to its biological activity. The title compound comprises an organic cation and a chloride anion in the asymmetric unit. The positive charge is localized in a pyrazole moiety forming a pyrazolium cation. The structure displays inter-molecular O-H?Cl and N-H?Cl hydrogen bonding.

| S-EPMC3006733 | biostudies-literature

2-Hy-droxy-methyl-1,3-dimethyl-1H-benzimidazol-3-ium iodide.

Project description:In the cation of the title compound, C10H13N2O(+)·I(-), all non-H atoms, with the exception of the O atom, are essentially coplanar, with a maximum deviation of 0.04?(1)?Å. In the crystal, the cations and anions are arranged in layers parallel to (100). The cations are connected to the anions via an O-H?I hydrogen bond and there are significant ?-? stacking inter-actions between cation layers, with centroid-centroid distances in the range 3.606?(5)-3.630?(5)?Å. A weak intra-molecular C-H?O hydrogen bond is also observed. The crystal studied was an inversion twin with refined components of 0.52?(5) and 0.48?(5).

| S-EPMC3884380 | biostudies-literature

4-[(E)-2-(2-Chloro-benzyl-idene)hydrazin-1-yl]quinolin-1-ium chloride dihydrate.

Project description:In the title hydrated salt, C(16)H(13)ClN(3) (+)·Cl(-)·2H(2)O, a small twist is evident in the cation so that the chloro-benzene ring is not coplanar with the central hydrazinyl group [the N-C-C-C torsion angle = -4.8?(12)°]. The conformation about the imine N=C bond [1.284?(10)?Å] is E. The components of the structure are connected into a three-dimensional architecture via O-H?O, O-H?Cl and N-H?Cl hydrogen bonds. One water H atom is disposed over two sites of equal occupancy.

| S-EPMC3379418 | biostudies-literature

7-Hy-droxy-1,2,3,4-tetra-hydro-quinolin-2-one dihydrate.

Project description:The asymmetric unit of the title compound, C(9)H(9)NO(2)·2H(2)O, comprises two independent organic mol-ecules and four water mol-ecules of crystallization. The heterocyclic rings are not planar: in one mol-ecule, the C atom bearing the O atom and the adjacent methyl-ene C atom are displaced by 0.320?(3) and 0.677?(3)?Å, respectively, from the other eight atoms of the fused ring system. Equivalent values of 0.243?(3) and 0.659?(3)?Å apply to the second mol-ecule. In the crystal, the components are linked by N-H?O and O-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3393305 | biostudies-other

Bis(8-hy-droxy-1-methyl-quinolin-1-ium) bis-(1,2-dicyano-ethene-1,2-dithiol-ato)nickelate(II) dihydrate.

Project description:In the title ion-pair complex, (C(10)H(10)NO)(2)[Ni(C(4)N(2)S(2))(2)]·2H(2)O, the anion has crystallographically imposed centre of symmetry. The Ni(II) atom exhibits a slightly distorted square-planar coordination geometry. In the crystal, the water mol-ecule links anions and cations into a three-dimensional network via O-H?N, O-H?S and O-H?O hydrogen bonds. The structure is further stabilized by weak S?? contacts [S?centroid = 3.8047?(9)?Å] and ?-? stacking inter-actions [centriod-centroid distance = 3.8653?(7)?Å].

| S-EPMC3238595 | 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