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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.

ABSTRACT: 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.

SUBMITTER: Fabbiani FP

PROVIDER: S-EPMC2959848 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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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.

Fabbiani Francesca P A FP Dittrich Birger B

Acta crystallographica. Section E, Structure reports online 20081113 Pt 12

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 bon ...[more]

PMID: 21581328

Similar Datasets

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

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

Redetermination of hexa-sodium hepta-molybdate(VI) 14-hydrate.

Project description:The structure of the title compound, Na(6)(Mo(7)O(24))·14H(2)O, has been redetermined [Sjöbom & Hedman (1973). Acta Chem. Scand.27, 3673-3674] and the hydrogen atoms have been located. The Na(+) cations adopt distorted octa-hedral geometries and the structure of the [Mo(7)O(24)](6-) anion is consistent with those of other hepta-molbydates. In the crystal, numerous O-H?O hydrogen bonds help to establish the packing.

| S-EPMC2979069 | biostudies-literature

1-Ethyl-6-fluoro-7-(4-methyl-piperazin-4-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate hexa-hydrate.

Project description:In the title compound, C(17)H(20)FN(3)O(3)·6H(2)O, the pefloxacin (pef) neutral zwitterion is accompanied by six water mol-ecules of hydration. An extensive network of O-H?O and N-H?O hydrogen bonds help to establish the crystal packing.

| S-EPMC2960169 | 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

catena-Poly[[[(1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ato-?O,O)copper(II)]-?-1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ato-?N:O,O] tetra-hydrate].

Project description:In the title compound, {[Cu(C(16)H(17)FN(3)O(3))(2)]·4H(2)O}(n), the Cu(II) atom is bonded to two O,O'-bidentate 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-quinoline-3-carboxyl-ate (norf) monoanions and a symmetry-generated N-bonded norf anion, resulting in a distorted square-pyramidal coordination environ-ment with the N atom occupying the apical site. The bridging norf anion results in one-dimensional chains propogating along [010]. A network of O-H?O and N-H?O hydrogen bonds helps to establish the crystal structure.

| S-EPMC2960715 | biostudies-literature

Redetermination of hepta-potassium nona-hydrogen bis-[?-hexa-molybdoplatinate(IV)] undeca-hydrate.

Project description:Previously reported at a temperature of 298?(2)?K [Lee & Joo (2007 ?). Acta Cryst. E63, i11-i13], the title compound, K(7)[H(9)?-Pt(2)Mo(12)O(48)]·11H(2)O or K(7)[H(4.5)?-PtMo(6)O(24)](2)·11H(2)O, was redetermined at 146?(2)?K in order to determine whether the H atom in the hydrogen bond that crosses the center of symmetry was located at the center of symmetry or disordered around it as assumed in the previous study. During the present low-temperature study it was found on the center of symmetry. One water molecule shows half-occupancy.

| S-EPMC2984051 | 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

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