Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

7-{4-[(1,3-Benzodioxol-5-yl)meth-yl]piperazin-1-yl}-1-cyclo-propyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carb-oxy-lic acid.

ABSTRACT: In the title structure, C(25)H(24)FN(3)O(5), a strong intra-molecular O-H?O hydrogen bond is present between the carb-oxy group at the 3-position and the carbonyl group at the 4-position. In the crystal, mol-ecules are held together by weak C-H?O, C-H?F and ?-? [centroid-centroid distance 3.6080?(8)?Å] inter-actions. The 1,4-dihydro-quinoline ring and cyclo-propyl group are not in the same plane, making an inter-planar angle of 57.52?(8)°.

SUBMITTER: Wang S

PROVIDER: S-EPMC3394047 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

7-{4-[(1,3-Benzodioxol-5-yl)meth-yl]piperazin-1-yl}-1-cyclo-propyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carb-oxy-lic acid.

Wang Shuo S Shan Guangzhi G Guo Huiyuan H Liu Mingliang M

Acta crystallographica. Section E, Structure reports online 20120630 Pt 7

In the title structure, C(25)H(24)FN(3)O(5), a strong intra-molecular O-H⋯O hydrogen bond is present between the carb-oxy group at the 3-position and the carbonyl group at the 4-position. In the crystal, mol-ecules are held together by weak C-H⋯O, C-H⋯F and π-π [centroid-centroid distance 3.6080 (8) Å] inter-actions. The 1,4-dihydro-quinoline ring and cyclo-propyl group are not in the same plane, making an inter-planar angle of 57.52 (8)°. ...[more]

PMID: 22798912

Similar Datasets

1-Cyclo-propyl-6-fluoro-7-(4-nitro-so-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid.

Project description:The title compound, C(17)H(17)FN(4)O(4), is a derivative of ciprofloxacin [1-cyclo-propyl-6-fluoro-4-oxo-7-(1-piperazin-yl)-1,4-dihydro-quinoline-3-carboxylic acid]. The crystal packing is stabilized by inter-molecular C-H?O hydrogen bonds together with ?-? electron ring inter-actions [centroid-centroid separations between quinoline rings of 3.5864?(11) and 3.9339?(13)?Å]. A strong intra-molecular O-H?O hydrogen bonds is present as well as an intra-molecular C-H?F inter-action.

| S-EPMC2977261 | biostudies-literature

Poly[bis-[?-1-cyclo-propyl-6-fluoro-4-oxido-7-(1-piperazin-yl)-1,4-dihydro-quinoline-3-carboxyl-ato]nickel(II)].

Project description:In the title compound, [Ni(C(17)H(17)FN(3)O(3))(2)](n), the Ni(II) atom exists in a distorted trans-NiN(2)O(4) octa-hedral geometry defined by two monodentate N-bonded and two bidentate O,O-bonded 1-cyclo-propyl-6-fluoro-4-oxido-7-(1-piperazin-yl)-1,4-dihydro-quinoline-3-carboxyl-ate (ciprofloxacinium) monoanions. The extended two-dimensional structure is a square grid. The Ni atom lies on a center of inversion.

| S-EPMC2915111 | 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

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(2-carboxybenzo-ato-?O)bis-[1-cyclo-propyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ato-?O,O]manganese(II) dihydrate.

Project description:The title compound, [Mn(C(17)H(18)FN(3)O(3))(2)(C(8)H(5)O(4))(2)]·2H(2)O or [Mn(cfH)(2)(1,2-Hbdc)(2)]·2H(2)O (cfH = ciprofloxacin = 1-cyclo-propyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazin-yl)-3-quinoline carb-oxy-lic acid, 1,2-bdc = benzene-1,2-dicarboxyl-ate), has been prepared under hydro-thermal conditions. The Mn(2+) atom, located on an inversion centre, exhibits a distorted octa-hedral geometry, coordinated by four O atoms from two symmetry-related zwitterionic ciprofloxacin ligands in the equatorial positions and two O atoms of two 1,2-Hbdc ligands in the axial positions. The complex mol-ecules are linked into a two-dimensional network through N-H?O and OW-H?O hydrogen bonds. A strong intramolecular hydrogen bond between the carboxyl/carboxylate groups of the 1,2-Hbdc anion is also present. The layers are further extended through off-set aromatic ?-? stacking inter-actions of cfH groups [centroid-centroid distance of 3.657?(2)?Å] into the final three-dimensional supra-molecular arrays.

| S-EPMC3089319 | 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

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

Project description:In the title compound, C(16)H(15)F(2)NO(4), the dihedral angle between the three-membered ring and the quinoline ring system is 64.3?(3)°. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules, forming a column running along [101].

| S-EPMC2959496 | biostudies-literature

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.

Project description: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.

| S-EPMC3297959 | biostudies-literature

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

Project description:In the title compound, C(15)H(12)ClFN(2)O(5), mol-ecules are packed in the crystal lattice in a parallel fashion sustained by various C-H⋯O [C⋯O = 3.065 (5)-3.537 (5) Å] and C-H⋯Cl [3.431 (5)-3.735 (4) Å] inter-actions.

| S-EPMC3414979 | biostudies-literature

(RS)-2-Oxo-4-(1-phenyl-ethyl-amino)-1,2-dihydro-quinoline-3-carb-oxy-lic acid.

Project description:The mol-ecular structure of the title compound, C(18)H(16)N(2)O(3), does not differ in the crystals of the racemic mixture, (I), and the pure enantiomer, (II). In their crystal structures, inversion dimers occur in (I) via N-H?O hydrogen bonds and infinite chains in (II) also via N-H?O hydrogen bonds.

| S-EPMC3247446 | 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