Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(1-Cyclo-propyl-6-fluoro-4-oxo-1,4-dihydro-quinolin-7-yl)piperazin-1-ium 2,4,5-tricarb-oxy-benzene-1-carboxyl-ate monohydrate.

ABSTRACT: In the crystal of title compound, C(16)H(19)FN(3)O(+)·C(10)H(5)O(8) (-)·H(2)O, the water mol-ecule and the ions are connected by inter-molecular N-H⋯O and O-H⋯O hydrogen bonds and π-π stacking [centroid-centroid separation = 3.602 (1) Å] between the benzene ring and the pyridine ring, generating a three-dimensional supra-molecular structure.

SUBMITTER: Yan SW

PROVIDER: S-EPMC3297959 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Tris(1,10-phenanthroline-?N,N')nickel(II) bis-(2,4,5-tricarb-oxy-benzo-ate) monohydrate.

Project description:In the title compound, [Ni(C(12)H(8)N(2))(3)](C(10)H(5)O(8))(2)·H(2)O, the Ni(II) cation is coordinated by six N atoms of the three bidentate chelating 1,10-phenanthroline ligands in a slightly distorted octa-hedral coordination geometry. The Ni-N bond lengths range from 2.074?(2) to 2.094?(2)?Å. The dihedral angles between the three chelating NCCN groups to each other are 85.71?(3), 73.75?(2) and 85.71?(3)°, respectively. The Ni cation, the phenyl ring of the 1,10-phenanthroline ligand and the lattice water molecule are located on special positions (site symmetry 2). In the crystal, the uncoordinated 2,4,5-tricarb-oxy-benzeno-ate anions join with each other through O-H?O hydrogen bonds, forming a two-dimensional hydrogen-bonded layer structure along the bc plane. The layers are further linked via additional O-H?O inter-actions between water and carboxyl groups, resulting in a three-dimensional supra-molecular network.

| S-EPMC3238718 | biostudies-literature

Bis[(2R,6S)-4-(5-amino-3-carb-oxy-1-cyclo-propyl-6,8-difluoro-4-oxo-1,4-dihydro-quinolin-7-yl)-2,6-dimethyl-piperazin-1-ium] sulfate penta-hydrate.

Project description:The title compound, C(19)H(23)F(2)N(4)O(3) (+)·0.5SO(4) (2-)·2.5H(2)O, an anti-bacterial fluoro-quinolone, crystallized as a racemic twin (major twin component = 0.633) in the chiral space group P1. The asymmetric unit contains two sparfloxacinium cations, one sulfate anion and five mol-ecules of water of solvation. The bond lengths and angles of both cations are almost identical. The quinoline ring systems in the cations are essentially planar, the mean deviations from the best plane being 0.045?(2) and 0.054?(2)?Å and make ?-? inter-actions with each other [centroid-centroid distances of 3.692?(4)?Å and 3.744?(4)?Å]. The crystal structure features inter-molecular O-H?O, O-H?S, N(+)-H?O, N(+)-H?S and N-H?O hydrogen bonds together with intra-molecular O-H?O and N-H?O hydrogen bonds. As a result, a three-dimensional supra-molecular structure is observed.

| S-EPMC3239011 | biostudies-literature

Bis[1-cyclo-propyl-6-fluoro-4-oxo-7-(1-piperazin-4-ium-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ate-?O,O]bis-(nitrato-?O)copper(II).

Project description:In the title complex, [Cu(NO(3))(2)(C(17)H(18)FN(3)O(3))(2)], the Cu(II) ion is located on an inversion center. It exhibits a distorted octa-hedral geometry, being coordinated by six O atoms, four from two ciprofloxacin ligand mol-ecules (L), which act as bidentate ligands, and two from two nitrate anions. In the ligand, the piperazine ring has a chair conformation and the quinoline system is essentially planar [maximum deviation = 0.097?(2)?Å]. One of the nitrate O atoms is disordered over two positions [occupancy ratio = 0.51?(6):0.49?(6)]. There is a C-H?F inter-action in the complex. In the crystal, mol-ecules are linked via N-H?O hydrogen bonds generating a two-dimensional network lying parallel to (111). The presence of C-H?O inter-actions leads to the formation of a three-dimensional structure. The title complex was prepared by hydro-thermal synthesis, and the hexa-hydrate form of this complex, synthesized by conventional methods, has been reported previously [Hernandez-Gil et al. (2009 ?). Polyhedron, 28, 138-144].

| S-EPMC3297282 | biostudies-literature

Propyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Project description:The title compound, C(11)H(11)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with propyl carbono-chloridate in toluene. The benzoisothiazolone ring system is approximately planar with a maximum deviation from the mean plane of 0.0226 (14) Å for the N atom. Weak inter-molecular C-H⋯O hydrogen bonding occurs in the crystal structure.

| S-EPMC3200959 | biostudies-literature

Ethyl 7-amino-1-cyclo-propyl-6-fluoro-8-meth-oxy-4-oxo-1,4-dihydro-quinoline-3-carboxyl-ate monohydrate.

Project description:In the title compound, C(16)H(17)FN(2)O(4)·H(2)O, the dihedral angle between the heterocyclic ring and the benzene ring is 5.77?(9)°, that between the heterocycle and the ethoxy-carbonyl plane is 15.5?(1)°, and that between the heterocyclic ring and the cyclopropane ring is 67.75?(13)°. In the crystal structure, mol-ecules are linked into a ribbon-like structure along the c axis by N-H?O and O-H?O hydrogen bonds.

| S-EPMC2960450 | biostudies-literature

3-Carb-oxy-quinolin-1-ium-2-carboxyl-ate monohydrate.

Project description:The title compound, C(11)H(7)NO(4)·H(2)O, contains a 3-carb-oxy-quinolin-1-ium-2-carboxyl-ate (qda) zwitterion and one water mol-ecule. In the crystal, pairs of N-H?O hydrogen bonds link the mol-ecules into inversion dimers, and these dimers are further connected by O-H?O hydrogen bonds into a three-dimensional supra-molecular architecture. In addition, ?-? inter-actions occur between pyridine and benzene rings from different qda ligands [centroid-centroid distance = 3.749?(1)?Å] and the dihedral angles of the -CO(2)H and -CO(2) groups to the quinoline system are 8.47?(3) and 88.16?(6)°, respectively.

| S-EPMC3297889 | biostudies-other

2-Amino-5-bromo-pyridinium 6-oxo-1,6-dihydro-pyridine-2-carboxyl-ate monohydrate.

Project description:In the crystal structure of the title salt, C(5)H(6)BrN(2) (+)·C(6)H(4)NO(3) (-)·H(2)O, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. The ion pairs are further connected via O-H?O, N-H?O, N-H?Br and C-H?O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The water mol-ecules self-assemble through O-H?O hydrogen bonds, forming one-dimensional supra-molecular chains along the a axis, with graph-set notation C(2) (2)(4).

| S-EPMC3008071 | biostudies-literature

Redetermination and invariom refinement of 1-cyclo-propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ate hexa-hydrate at 120 K.

Project description:The structure of the title compound, C(17)H(18)FN(3)O(3)·6H(2)O, has been redetermined at 120?K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors are involved in hydrogen bonding, forming an intricate three-dimensional network of N-H?O and O-H?O bonds.

| S-EPMC2959848 | biostudies-other

3-Amino-2-methyl-4-oxo-3,4-dihydro-quinazolin-1-ium p-toluene-sulfonate monohydrate.

Project description:In the title hydrated mol-ecular salt, C(9)H(10)N(3)O(+)·C(7)H(7)O(3)S(-)·H(2)O, the cation is protonated at a quinazolinone N atom and an intra-molecular N-H?O hydrogen bond occurs. In the crystal structure, inter-molecular N-H?O and O-H?O hydrogen bonds and C-H?O, C-H?? and weak aromatic ?-? stacking inter-actions [centroid-centroid separations = 3.8648?(12) and 3.9306?(13)?Å] help to establish the packing; a short S=O?? contact is also seen.

| S-EPMC2977733 | biostudies-literature

Ethyl 8-chloro-1-cyclo-propyl-6,7-difluoro-4-oxo-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(15)H(12)ClF(2)NO(3), the quinoline ring system is not planar, the dihedral angle between the pyridine and benzene rings being 3.55?(8)°. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into layers parallel to (101).

| S-EPMC3247378 | 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