Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-(2-phenylethyl)benzoate.

ABSTRACT: The asymmetric unit of the title salt, C(17)H(19)F(2)N(2) (+.)C(15)H(13)O(2) (-), derived from a 1,4-diaza-cyclo-hexane derivative and a carb-oxy-lic acid, contains two formula units. The cation is protonated at the secondary amine functionality. The six-membered heterocycles adopt chair conformations. The fluorophenyl rings in the two cations make dihedral angles of 77.21?(19) and 78.8?(2)° while the aromatic rings in the anions enclose angles of 69.5?(2) and 69.9?(2)°. In the crystal, classical N-H?O hydrogen bonds as well as C-H?F and C-H?O contacts connect the entities into layers parallel to ac.

SUBMITTER: Betz R

PROVIDER: S-EPMC3201291 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium 2-(2-phenylethyl)benzoate.

Betz Richard R Gerber Thomas T Hosten Eric E Dayananda Alaloor S AS Yathirajan Hemmige S HS

Acta crystallographica. Section E, Structure reports online 20110930 Pt 10

The asymmetric unit of the title salt, C(17)H(19)F(2)N(2) (+.)C(15)H(13)O(2) (-), derived from a 1,4-diaza-cyclo-hexane derivative and a carb-oxy-lic acid, contains two formula units. The cation is protonated at the secondary amine functionality. The six-membered heterocycles adopt chair conformations. The fluorophenyl rings in the two cations make dihedral angles of 77.21 (19) and 78.8 (2)° while the aromatic rings in the anions enclose angles of 69.5 (2) and 69.9 (2)°. In the crystal, classica ...[more]

PMID: 22064768

Similar Datasets

4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium picrate.

Project description:The title compound {systematic name: 4-[bis(4-fluorophenyl)methyl]piperazin-1-ium 2,4,6-tri-nitro-phenolate}, C(17)H(19)F(2)N(2) (+)·C(6)H(2)N(3)O(7) (-), is the picrate salt of a piperazine-supported amine bearing a benzhydryl substituent on one of its N atoms. During co-crystallisation, protonation took place on the N atom of the secondary amine functionality. The non-aromatic six-membered heterocycle adopts a chair conformation. In the crystal, N-H?O hydrogen bonds as well as C-H?O contacts connect the components into a three-dimensional network.

| S-EPMC3201484 | biostudies-other

Crystal structure studies of 4-ethyl-piperazin-1-ium 3,5-di-nitro-benzoate, 4-methyl-piperazin-1-ium 3,5-di-nitro-benzoate and 4-methyl-piperazin-1-ium 4-iodo-benzoate.

Project description:As part of our ongoing investigation on the chemical and biological properties of piperazinium salts, we synthesized three novel compounds: 1-ethyl-piperazinium 3,5-di-nitro-benzoate (I), 1-methyl-piperazinium 3,5-di-nitro-benzoate (II) and 1-methyl-piperazinium 4-iodo-benzoate (III). The crystal structures of these compounds are built up of organic layers formed by the strong connection between the mol-ecules by hydrogen bonds of type N-H⋯O. These layers are linked through N-H⋯O hydrogen bonds and C-H⋯O inter-actions or C-I⋯N halogen bonding, leading to the formation of a three-dimensional network.

| S-EPMC8587970 | 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

Syntheses and crystal structures of 4-(4-meth-oxy-phen-yl)piperazin-1-ium 4-methyl-benzoate monohydrate and bis-[4-(4-meth-oxy-phen-yl)piperazin-1-ium] benzene-1,2-di-carboxyl-ate.

Project description:Co-crystallization of N-(4-meth-oxy-phen-yl)piperazine with 4-methyl-benzoic acid and with benzene-1,2-di-carb-oxy-lic acid yields the salts 4-(4-meth-oxy-phen-yl)piperazin-1-ium 4-methyl-benzoate monohydrate, C11H17N2O+·C8H7O2 -·H2O (I), and bis-[4-(4-meth-oxy-phen-yl)piperazin-1-ium] benzene-1,2-di-carboxyl-ate, 2C11H17N2O+·C8H4O4 2- (II). These salts both crystallize with Z' = 2, in space groups P and Pna21, respectively. In compound (I), a combination of four O-H⋯O, four N-H⋯O, one C-H⋯O and one C-H⋯π(arene) hydrogen bonds link the six independent components into complex sheets, within which the two piperazine rings, the two anions, and the two water mol-ecules are related by an approximate, non-crystallographic translation along the b-axis direction. In compound (II), sheets containing R 4 4(18) and R 10 12(38) rings are formed by the combined action of eight independent N-H⋯O hydrogen bonds. Comparisons are made with the structures of some related compounds.

| S-EPMC9443794 | biostudies-literature

(±)-2-Methyl-piperazin-1-ium perchlorate.

Project description:In the title compound, C(5)H(13)N(2) (+)·ClO(4) (-), the monoprotonated piperazine ring adopts a chair conformation. In the crystal structure, cations and anions are linked by inter-molecular N-H?O and N-H?N hydrogen bonds into layers parallel to (01).

| S-EPMC3007435 | biostudies-literature

4-(Methyl-sulfon-yl)piperazin-1-ium chloride.

Project description:In the title mol-ecular salt, C(5)H(13)N(2)O(2)S(+)·Cl(-), the complete cation is generated by crystallographic mirror symmetry, with both N atoms, the S atom and one C atom lying on the reflecting plane. The chloride ion also lies on the mirror plane. The piperazinium ring adopts a chair conformation and the N-S bond adopts an equatorial orientation. In the crystal structure, the component ions are linked into a three-dimensional framework by inter-molecular N-H?Cl and C-H?Cl hydrogen bonds.

| S-EPMC2979749 | biostudies-literature

Tetra-aqua-bis-(piperazin-1-ium)cobalt(II) bis-(sulfate) dihydrate.

Project description:In the centrosymmetric title compound, [Co(C4H11N2)2(H2O)4](SO4)2·2H2O, the Co(II) atom is coordinated in a distorted octa-hedral geometry by four water O atoms and two piperazinium N atoms. These four water O atoms define an equatorial plane with a maximum deviation of 0.0384 (1) Å while the two piperazinium N atoms complete the octa-hedron in the axial positions. Neighboring complex mol-ecules and sulfate anions are connected through an extensive network of N-H⋯O and O-H⋯O hydrogen bonds, which link the different chemical species into layers in the ab plane. Additional Owater-H⋯O hydrogen bonds involving the non-coordinating water mol-ecules and C-H⋯O inter-actions connect these layers into a three-dimensional supra-molecular structure.

| S-EPMC3884988 | biostudies-literature

4-(Furan-2-carbon-yl)piperazin-1-ium 3,5-di-nitro-benzoate.

Project description:In the cation of the title salt, C9H13N2O2 (+)·C7H3N2O6 (-), the piperazine ring adopts a slightly distorted chair conformation. Twofold rotational disorder is exhibited by the furan ring in a 0.430?(4):0.570?(4) ratio. In the crystal, N-H?O hydrogen bonds link the ions into chains along [010]. Additional weak C-H?O inter-actions are observed, leading to a supra-molecular layer parallel to (011).

| S-EPMC4051063 | biostudies-literature

4-(2-Azaniumyl-eth-yl)piperazin-1-ium bis(perchlorate).

Project description:In the title compound, C(6)H(17)N(3) (2+)·2ClO(4) (-), the piperazine ring adopts a chair conformation with the ethyl-ammonium fragment occupying an equatorial position. In the crystal, the dications and perchlorate anions are linked through N-H⋯O hydrogen bonding and weak C-H⋯O hydrogen bonding into a three-dimensional supra-molecular network.

| S-EPMC3200960 | biostudies-literature

Methyl-ene bis-(dithio-benzoate).

Project description:In the title compound, C(15)H(12)S(4), two phenyl-dithio-carboxyl-ate units are linked through a methyl-ene C atom on a twofold rotation axis. The central S-CH(2)-S angle of 116.9 (5)° is significantly larger than the ideal tetra-hedral value. The dihedral angle formed by the two phenyl rings is 68.2 (1)°. The refined Flack parameter of 0.2 (3) does not permit unambiguous determination of the absolute structure.

| S-EPMC2960133 | 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