Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 8-hy-droxy-quinolin-ium 2-carboxy-6-nitro-benzoate mono-hydrate.

ABSTRACT: In the title hydrated salt, C9H8NO(+)·C8H4NO6 (-)·H2O, the deprotonated carboxyl-ate group is almost normal to its attached benzene ring [dihedral angle = 83.56?(8)°], whereas the protonated carboxyl-ate group is close to parallel [dihedral angle = 24.56?(9)°]. In the crystal, the components are linked by N-H?O and O-H?O hydrogen bonds, generating [001] chains. The packing is consolidated by C-H?O and ?-? [centroid-to-centroid distances = 3.6408?(9) and 3.6507?(9)?Å] inter-actions, which result in a three-dimensional network.

SUBMITTER: Divya Bharathi M

PROVIDER: S-EPMC4438817 | biostudies-other | 2015 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of 8-hy-droxy-quinolin-ium 2-carboxy-6-nitro-benzoate mono-hydrate.

Divya Bharathi M M Ahila G G Mohana J J Chakkaravarthi G G Anbalagan G G

Acta crystallographica. Section E, Crystallographic communications 20150325 Pt 4

In the title hydrated salt, C9H8NO(+)·C8H4NO6 (-)·H2O, the deprotonated carboxyl-ate group is almost normal to its attached benzene ring [dihedral angle = 83.56 (8)°], whereas the protonated carboxyl-ate group is close to parallel [dihedral angle = 24.56 (9)°]. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, generating [001] chains. The packing is consolidated by C-H⋯O and π-π [centroid-to-centroid distances = 3.6408 (9) and 3.6507 (9) Å] inter-actions, which result ...[more]

PMID: 26029446

Similar Datasets

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-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

2-{[2,8-Bis(trifluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 3-amino-5-nitro-benzoate sesquihydrate.

Project description:The asymmetric unit of the title salt solvate, C(17)H(17)F(6)N(2)O(+)·C(7)H(5)N(2)O(4) (-)·1.5H(2)O, comprises a piperidin-1-ium cation, a 3-amino-5-nitro-benzoate anion, and three fractionally occupied [i.e. 0.414?(3), 0.627?(6) and 0.459?(5)] disordered water mol-ecules of solvation. The cation has an L shape with a C-C-C-C torsion angle of -102.9?(3)° for the atoms linking the quinolinyl group to the rest of the cation. In the anion, the carboxyl-ate and nitro groups are essentially coplanar with the benzene ring [O-C-C-C torsion angle = 179.7?(2)° and O-N-C-C torsion angle = -3.9?(3)°]. In the crystal, extensive O-H?O, O-H?F and N-H?·O hydrogen bonding leads to the formation of a layer in the ab plane.

| S-EPMC3247418 | 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

Crystal structure of 4-hy-droxy-pyridin-1-ium 3,5-di-carb-oxy-benzoate.

Project description:The structure of the title salt, C5H6NO(+)·C9H5O6 (-), (I), shows that 4-hy-droxy-pyridine has abstracted an H atom from benzene-1,3,5-tri-carb-oxy-lic acid, yielding a pyridinium cation and carboxyl-ate anion. The two ions form an extensive three-dimensional hydrogen-bonded network throughout the crystal. The hydrogen bonds that comprise the core of the network are considered strong, with O-H⋯O and N-H⋯O donor-to-acceptor distances ranging from 2.533 (2) to 2.700 (2) Å. Packing is further enhanced by π-stacking of the cations and anions with like species [centroid-centroid distance = 3.6206 (13) Å].

| S-EPMC4518931 | biostudies-literature

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

Project description: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.

| S-EPMC3588230 | biostudies-literature

4-Nitro-phenyl 4-hy-droxy-3-methyl-benzoate.

Project description:The asymmetric unit of the title compound, C14H11NO5, contains two independent mol-ecules in which the dihedral angles between the benzene rings are 89.27?(16) and 77.14?(12)°. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, generating C(8) chains propagating in [010] for one mol-ecule and [001] C(8) chains for the other. The chains are connected by C-H?O hydrogen bonds and ?-? inter-actions [shortest centroid-centroid distance = 3.5908?(12)°], generating a three-dimensional network.

| S-EPMC3589062 | 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

Crystal structure of 4-(3-carb-oxy-pro-pan-amido)-2-hy-droxy-benzoic acid mono-hydrate.

Project description:In the title hydrate, C11H11NO6·H2O, the organic mol-ecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.129?Å) and an intra-molecular O-H?O hydrogen bond closes an S(6) ring. In the crystal, the benzoic acid group participates in an O-H?O hydrogen bond to the water mol-ecule and accepts a similar bond from another water mol-ecule. The other -CO2H group forms a carb-oxy-lic acid inversion dimer, thereby forming an R 2 (2)(8) loop. These bonds, along with N-H?O and C-H?O inter-actions, generate a three-dimensional network.

| S-EPMC4257440 | biostudies-literature

Crystal structure of quinolinium 2-carboxy-6-nitro-benzoate monohydrate.

Project description:In the anion of the title hydrated mol-ecular salt, C9H8N(+)·C8H4NO6 (-)·H2O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56?(5) and 6.86?(8)°, respectively, with the attached benzene ring, whereas the deprotonated carb-oxy group is almost orthogonal to it with a dihedral angle of 80.21?(1)°. In the crystal, the components are linked by O-H?O and N-H?O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C-H?N and C-H?O inter-actions as well as aromatic ?-? stacking [centroid-to-centroid distances: 3.7023?(8) & 3.6590?(9)Å] inter-actions, resulting in a three-dimensional network.

| S-EPMC4420104 | 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