Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[Bis(4-fluoro-phen-yl)meth-yl]-1-[(2E)-3-phenyl-prop-2-en-1-yl]piperazin-1-ium 3-carb-oxy-propano-ate.

ABSTRACT: In the title salt, C(26)H(27)F(2)N(2) (+)·C(4)H(5)O(4) (-), the piperazine N atom bearing the vinylic substituent is protonated. The piperazine ring adopts a chair conformation. In ther crystal, the succinate monoanions are connected via short O-H?O hydrogen bonds between the carb-oxy-lic acid and carboxyl-ate groups into undulating chains extending along [001] and the flunarizinium monocations are attached to these chains via N(+)-H?O(-) hydrogen bonds. C-H?O inter-actions connect these chains into a three-dimensional network. The shortest centroid-centroid distance of 3.7256?(10)?Å was found between one of the fluorinated benzene rings and the non-fluorinated phenyl ring in the neighbouring mol-ecule related by a glide plane.

SUBMITTER: Kavitha CN

PROVIDER: S-EPMC3569791 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(2E)-3-(2-Fluoro-phen-yl)-1-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compouund, C(15)H(10)F(2)O, the mol-ecule exists in an E conformation with respect to the C=C bond [1.3382?(16)?Å]. The dihedral angle between the fluoro-substituted benzene rings is 6.80?(6)° and the whole mol-ecule is roughly planar (r.m.s. deviation for the non-H atoms = 0.069?Å). In the crystal, mol-ecules are linked by C-H?F and C-H?O inter-actions into sheets lying parallel to the bc plane.

| S-EPMC3435684 | biostudies-literature

4-(Pyrimidin-2-yl)piperazin-1-ium (E)-3-carb-oxy-prop-2-enoate.

Project description:In the cation of the title salt, C8H13N4 (+)·C4H3O4 (-), the piperazinium ring adopts a slightly distorteded chair conformation. In the crystal, a single strong O-H?O inter-molecular hydrogen bond links the anions, forming chains along the c-axis direction. The chains of anions are linked by the cations, via N-H?O hydrogen bonds, forming sheets parallel to (100). These layers are linked by weak C-H?O hydrogen bonds, forming a three-dimensional structure. In addition, there are weak ?-? inter-actions [centroid-centroid distance = 3.820?(9)?Å] present involving inversion-related pyrimidine rings.

| S-EPMC4051061 | biostudies-literature

5-Amino-6-methyl-quinolin-1-ium 3-carb-oxy-propano-ate.

Project description:The asymmetric unit of the title salt, C10H11N2 (+)·C4H5O4 (-), consists of two independent 5-amino-6-methyl-quinolin-1-ium cations and two 3-carb-oxy-propano-ate anions. Both cations are protonated at the pyridine N atoms and are essentially planar, with maximum deviations of 0.026?(3) and 0.016?(2)?Å. In the crystal, the cations and anions are linked via N-H?O and O-H?O hydrogen bonds, forming a layer parallel to the ab plane. In the layer, weak C-H?O hydrogen bonds and ?-? stacking inter-actions, with centroid-to-centroid distances of 3.7283?(15) and 3.8467?(15)?Å, are observed. The crystal structure also features weak C-H?O hydrogen bonds between the layers.

| S-EPMC3629592 | biostudies-literature

(2E)-3-[4-(Dimethyl-amino)-phen-yl]-1-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:The mean planes of the two benzene rings in the title compound, C(17)H(16)FNO, are twisted slightly, making a dihedral angle of 7.8?(1)°. The prop-2-en-1-one group is also twisted slightly with a C-C-C-O torsion angle of -11.6?(3)°. In the crystal, weak inter-molecular C-H?O inter-actions link pairs of mol-ecules, forming centrosymmetric dimers.

| S-EPMC3051752 | biostudies-literature

(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-phenyl-prop-2-en-1-one.

Project description:In the title compound, C(15)H(9)Cl(2)FO, the F atom shows positional disorder over two positions, with site-occupancy factors of 0.747?(4) and 0.253?(4). The dihedral angle between the rings is 86.37?(10)°. In the crystal, C-H?O contacts connect the mol-ecules into chains along the c axis. The shortest inter-centroid distance between two aromatic systems is 3.6686?(12)?Å and is apparent between the halogenated rings.

| S-EPMC3344040 | biostudies-literature

(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(11)Cl(2)FO(2). The F atom equally populates both meta positions of the 6-dichloro-3-fluoro-phenyl ring in each mol-ecule, resulting in 0.5 occupancy for both the F and H atoms in these positions. The dihedral angle between the mean planes of the benzene rings are 77.5?(2) and 89.8?(8)°in the two mol-ecules. In the crystal, weak C-H?F and C-H?O inter-actions involving the half-occupied H and F atoms are observed. Weak ?-? stacking inter-actions [centroid-centroid distance = 3.150?(2)?Å] also contribute to the crystal stability.

| S-EPMC3344105 | biostudies-literature

(2E)-3-[4-(Benz-yloxy)phen-yl]-1-(2,6-dichloro-3-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C22H15Cl2FO2, a chalcone derivative featuring a threefold-halogenated aromatic substituent, the conformation about the C=C bond is E. In the crystal C-H⋯F and C-H⋯Cl contacts connect the mol-ecules into undulating sheets parallel to (101). In addition, C-H⋯π inter-actions are also present.

| S-EPMC3588981 | biostudies-literature

(E)-3-(2-Eth-oxy-phen-yl)-1-{4-[(2-fluoro-phen-yl)(4-fluoro-phen-yl)meth-yl]piperazin-1-yl}prop-2-en-1-one.

Project description:In the title compound, C(28)H(28)F(2)N(2)O(2), the piperazine ring has a chair conformation with the pendant N-C bonds in equatorial orientations. The C=C double bond has an E conformation and the dihedral angle between the fluoro-benzene rings is 70.8?(3)°. In the crystal, mol-ecules are linked by C-H?O and C-H?F hydrogen bonds.

| S-EPMC3379522 | biostudies-literature

(2E)-1-(2,6-Dichloro-3-fluoro-phen-yl)-3-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(8)Cl(2)F(2)O, the C=C double bond is in the E configuration. In the cyrstal, C-H?O hydrogen bonds connect the mol-ecules into chains along the c axis. A ?-? inter-action of 3.628?(1)?Å is also observed between two polyhalogenated benzene rings. The dichloro-substituted ring exhibits partial disorder over two sets of sites, with site-occupancy factors of 0.573?(3) and 0.427?(3).

| S-EPMC3275256 | biostudies-other

(E)-1-{4-[Bis(4-meth-oxy-phen-yl)meth-yl]piperazin-1-yl}-3-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(28)H(29)FN(2)O(3), the conformation about the ethene bond is E. The piperazine ring adopts a chair conformation. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3051918 | 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