Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[Bis(4-fluoro-phen-yl)meth-yl]piperazin-1-ium 2-hy-droxy-benzoate 2-hy-droxy-benzoic acid monosolvate.

ABSTRACT: The title compound, C(17)H(19)F(2)N(2) (+)·C(7)H(5)O(3) (-)·C(7)H(6)O(3), is a co-crystal from 4-[bis-(4-fluoro-phen-yl)meth-yl]piperazin-1-ium, salicylate anion and salicylic acid in a 1:1:1 ratio. In addition to an intra-molecular O-H?O hydrogen bond, the crystal packing shows hydrogen bonds between the piperazinium cation and salicylate anion (N-H?O), as well as between the salicylic acid mol-ecule and anion (O-H?O), giving rise to a three-dimensional network.

SUBMITTER: Dayananda AS

PROVIDER: S-EPMC3344118 | biostudies-other | 2012 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-[Bis(4-fluoro-phen-yl)meth-yl]piperazin-1-ium 2-hy-droxy-benzoate 2-hy-droxy-benzoic acid monosolvate.

Dayananda A S AS Yathirajan H S HS Flörke Ulrich U

Acta crystallographica. Section E, Structure reports online 20120324 Pt 4

The title compound, C(17)H(19)F(2)N(2) (+)·C(7)H(5)O(3) (-)·C(7)H(6)O(3), is a co-crystal from 4-[bis-(4-fluoro-phen-yl)meth-yl]piperazin-1-ium, salicylate anion and salicylic acid in a 1:1:1 ratio. In addition to an intra-molecular O-H⋯O hydrogen bond, the crystal packing shows hydrogen bonds between the piperazinium cation and salicylate anion (N-H⋯O), as well as between the salicylic acid mol-ecule and anion (O-H⋯O), giving rise to a three-dimensional network. ...[more]

PMID: 22606121

Similar Datasets

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

4-(2-Fluoro-benzo-yl)-1-[2-(4-hy-droxy-phen-yl)-2-oxoeth-yl]piperazin-1-ium trifluoro-acetate.

Project description:In the crystal structure of the title compound, C(19)H(20)FN(2)O(3) (+)·C(2)F(3)O(2) (-), N-H?O and O-H?O hydrogen bonds link two cations and two anions into a 22-atom ring. These rings are further linked into a three dimensional network by weak C-H?O contacts.

| S-EPMC3515321 | 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

A kryptoracemic salt: 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium (+)-3,3,3-tri-fluoro-2-meth-oxy-2-phenyl-propanoate.

Project description:The asymmetric unit of the title salt, C17H17F6N2O(+)·C10H8F3O3 (-), comprises two piperidin-1-ium cations and two carboxyl-ate anions. The cations, each having an l-shaped conformation owing to the near orthogonal relationship between the quinolinyl and piperidin-1-ium residues, are pseudo-enanti-omeric. The anions have the same absolute configuration but differ in the relative orientations of the carboxyl-ate, meth-oxy and benzene groups. Arguably, the most prominent difference between the anions occurs about the Cq-Om bond as seen in the Cc-Cq-Om-Cm torsion angles of -176.1?(3) and -67.1?(4)°, respectively (q = quaternary, m = meth-oxy and c = carboxyl-ate). The presence of Oh-H?Oc and Np-H?Oc hydrogen bonds leads to the formation of a supra-molecular chain along the a axis (h = hy-droxy and p = piperidin-1-ium); weak intra-molecular Np-H?Oh hydrogen bonds are also noted. Chains are connected into a three-dimensional architecture by C-H?F inter-actions. Based on a literature survey, related mol-ecules/cations adopt a uniform conformation in the solid state based on the letter L.

| S-EPMC4908568 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 2-hy-droxy-2-phenyl-acetate hemihydrate.

Project description:The asymmetric unit of the title salt, C17H17F6N2O+·C8H7O3-·0.5H2O, comprises a pair of pseudo-enanti-omeric (i.e. related by a non-crystallographic centre of symmetry) piperidin-1-ium cations, two carboxyl-ate anions and a water mol-ecule of crystallization. The cations have similar conformations approximating to a letter, L: one of them shows disorder of its -CF3 group over two sets of sites in a 0.775 (3):0.225 (3) ratio. Distinctive conformations are found for the anions, one with the carboxyl-ate group lying to one side of the plane through the phenyl ring and the other where the oxygen atoms lie to either side of the plane. In the latter, an intra-molecular hy-droxy-O-H⋯O(carboxyl-ate) charge-assisted hydrogen bond is found. The packing features extensive O-H⋯O,N hydrogen bonding, often charge-assisted; C-H⋯π inter-actions are also formed. The hydrogen bonding results in the formation of five distinctive supra-molecular synthons and assembles mol-ecules in the ac plane. The quinolinyl rings lie to either side of the layer and inter-digitate with layers on either side, are approximately parallel to the b axis and are connected by π-π [inter-centroid separation = 3.6904 (18) Å] as well as C-F⋯π(quinolin-yl) inter-actions to consolidate the three-dimensional crystal. The dominance of the conventional hydrogen bonding in the mol-ecular packing is confirmed by an analysis of the Hirshfeld surface.

| S-EPMC5095847 | biostudies-literature

4-(5-Hy-droxy-meth-yl-2-meth-oxy-phen-oxy)benzoic acid.

Project description:The title compound, C(15)H(14)O(5), crystallizes with two independent mol-ecules in the asymmetric unit in which the benzene rings are inclined at dihedral angles of 79.4?(1) and 84.2?(1)°. In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into double chains propagating in [001].

| S-EPMC3089302 | biostudies-literature

Crystal-structure studies of 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12-hydrate.

Project description:In this study, four new piperazinium salts, namely, 4-phenyl-piperazin-1-ium 4-eth-oxy-benzoate monohydrate, C9H9O3·C10H15N2·H2O (I); 4-phenyl-piperazin-1-ium 4-meth-oxy-benzoate monohydrate, C10H15N2·C8H7O3·H2O (II); 4-phenyl-piperazin-1-ium 4-methyl-benzoate monohydrate, C10H15N2·C8H7O2·H2O (III); and 4-phenyl-piperazin-1-ium tri-fluoro-acetate 0.12 hydrate, C10H15N2·C2F3O2·0.12H2O (IV), have been synthesized. The single-crystal structures of these compounds reveal that all of them crystallize in the triclinic P space group and the crystal packing of (I)-(III) is built up of ribbons formed by a combination of hydrogen bonds of type N-H⋯O, O-H⋯O and other weak inter-actions of type C-H⋯O and C-H⋯π, leading to a three-dimensional network. In the crystal of (IV), the cations and the anions are connected by C-H⋯O, N-H⋯O and C-H⋯F hydrogen bonds and by C-H⋯π inter-actions, forming sheets which in turn inter-act to maintain the crystal structure by linking through the oxygen atoms of water mol-ecules and van der Waals inter-actions, giving the whole structure.

| S-EPMC9260359 | biostudies-literature

Pyrimethaminium 2-{[4-(tri-fluoro-meth-yl)phen-yl]sulfan-yl}benzoate dimethyl sulfoxide monosolvate.

Project description:In the cation of the title solvated mol-ecular salt, C12H14ClN4 (+)·C14H8F3O2S(-)·C2H6OS [systematic name of the cation: 2,4-di-amino-5-(4-chloro-phen-yl)-6-ethyl-pyrimidin-1-ium], the dihedral angle between the planes of the pyrimidinium and 4-chloro-phenyl rings is 77.2?(5)°. In the anion, the planes of the benzene rings are twisted with respect to each other by 71.5?(5)°. Disorder was modelled for the dimethyl sulfoxide solvent mol-ecule over two set of sites in a 0.7487?(13):0.2513?(13) ratio. In the crystal, the cations are linked by inversion-generated pairs of N-H?N hydrogen bonds, with an R 2 (2)(8) graph-set motif. The cation donates two N-H?O hydrogen bonds to the anion, also generating an R 2 (2)(8) loop. These inter-actions, along with cation-solvent N-H?O hydrogen bonds, and cation-anion C-H?F, solvent-anion C-H?O and C-H?F inter-actions, result in a three-dimensional network.

| S-EPMC4051059 | biostudies-literature

Tetra-ethyl-ammonium 2-[bis-(4-hy-droxy-phen-yl)meth-yl]benzoate.

Project description:In the title compound, C(8)H(20)N(+)·C(20)H(15)O(4) (-), the benzoate anions are connected by multiple inter-molecular O-H⋯O hydrogen bonds, forming columns propagating along [1[Formula: see text]0]. The hydrogen bonding can be described by two rings with R(2) (2)(22) and R(4) (2)(28) motifs. In the crystal, the tetra-ethyl-ammonium cations are situated between these columns and are linked to them via C-H⋯O inter-actions.

| S-EPMC3238821 | biostudies-literature

2-{[2,8-Bis(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium tri-chloro-acetate: crystal structure and Hirshfeld surface analysis.

Project description:The asymmetric unit of the centrosymmetric title salt, C17H17F6N2O+·C2Cl3O2 -, comprises a single ion-pair. The hy-droxy-O and ammonium-N atoms lie to the same side of the cation, a disposition maintained by a charge-assisted ammonium-N-H?O(hy-droxy) hydrogen bond [the Oh-Cm-Cm-Na (h = hy-droxy, m = methine, a = ammonium) torsion angle is 58.90?(19)°]. The piperidin-1-ium group is approximately perpendicular to the quinolinyl residue [Cq-Cm-Cm-Na (q = quinolin-yl) is -178.90?(15)°] so that the cation, to a first approximation, has the shape of the letter L. The most prominent feature of the supra-molecular association in the crystal is the formation of chains along the a-axis direction, being stabilized by charge-assisted hydrogen-bonds. Thus, ammonium-N+-H?O-(carboxyl-ate) hydrogen bonds are formed whereby two ammonium cations bridge a pair of carboxyl-ate-O atoms, leading to eight-membered {?O?HNH}2 synthons. The resulting four-ion aggregates are linked into the supra-molecular chain via charge-assisted hydroxyl-O-H?O-(carboxyl-ate) hydrogen bonds. The connections between the chains, leading to a three-dimensional architecture, are of the type C-X??, for X = Cl and F. The analysis of the calculated Hirshfeld surface points to the importance of X?H contacts to the surface (X = F, 25.4% and X = Cl, 19.7%) along with a significant contribution from O?H hydrogen-bonds (10.2%). Conversely, H?H contacts, at 12.4%, make a relatively small contribution to the surface.

| S-EPMC6281115 | 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