Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(4-Carboxy-benz-yl)-1-methyl-piperazin-1-ium picrate.

ABSTRACT: The title compound, C(13)H(19)N(2)O(2) (+)·C(6)H(2)N(3)O(7) (-), is a salt obtained by cocrystallization of 4-[(4-methyl-piperazin-1-yl)meth-yl]benzoic acid and picric acid. The cations adopt an 'L-shaped' conformation and are linked into chains along [010] by O-H?N hydrogen bonds. The NH group of each piperazinium ring forms a hydrogen bond to the phenolate O atom of a picrate anion, and the picrate anions form face-to-face contacts with an inter-planar separation of 3.023?(1)?Å.

SUBMITTER: Li H

PROVIDER: S-EPMC2968640 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(4-Carboxy-benz-yl)-1-methyl-piperazin-1-ium picrate.

Li Hongqi H Hakim Al-Arique Q N M QN Yathirajan H S HS Narayana B B Ramesha A R AR

Acta crystallographica. Section E, Structure reports online 20090213 Pt 3

The title compound, C(13)H(19)N(2)O(2) (+)·C(6)H(2)N(3)O(7) (-), is a salt obtained by cocrystallization of 4-[(4-methyl-piperazin-1-yl)meth-yl]benzoic acid and picric acid. The cations adopt an 'L-shaped' conformation and are linked into chains along [010] by O-H⋯N hydrogen bonds. The NH group of each piperazinium ring forms a hydrogen bond to the phenolate O atom of a picrate anion, and the picrate anions form face-to-face contacts with an inter-planar separation of 3.023 (1) Å. ...[more]

PMID: 21582181

Similar Datasets

4-[(4-Chloro-phen-yl)(phen-yl)-meth-yl]-piperazin-1-ium picrate monohydrate.

Project description:The asymmetric unit of the title compound, C(17)H(20)ClN(2) (+)·C(6)H(2)N(3)O(7) (-)·H(2)O, contains a piperazin-1-ium cation, a picrate anion and one solvent water mol-ecule. The piperazene ring is protonated at one N atom and adopts a highly distorted chair conformation with the chloro-pheny(phen-yl)methyl substituent on the second N atom in an equatorial position. The crystal structure is stabilized by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC3414941 | biostudies-literature

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

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

Crystal structure of 1-(3-chloro-phen-yl)piperazin-1-ium picrate-picric acid (2/1).

Project description:The title salt {systematic name: bis-[1-(3-chloro-phen-yl)piperazinium 2,4,6-tri-nitro-phenolate]-picric acid (2/1)}, 2C10H14ClN2 (+)·2C6H5N3O7 (-)·C6H6N3O7, crystallized with two independent 1-(3-chloro-phen-yl)piperazinium cations, two picrate anions and a picric acid mol-ecule in the asymmetric unit. The six-membered piperazine ring in each cation adopts a slightly distorted chair conformation and contains a protonated N atom. In the picric acid mol-ecule, the mean planes of the nitro groups in the ortho-, meta-, and para-positions are twisted from the benzene ring by 31.5?(3), 7.7?(1), and 3.8?(2)°, respectively. In the anions, the dihedral angles between the benzene ring and the ortho-, meta-, and para-nitro groups are 36.7?(1), 5.0?(6), 4.8?(2)°, and 34.4?(9), 15.3?(8), 4.5?(1)°, respectively. The nitro group in one anion is disordered and was modeled with two sites for one O atom with an occupancy ratio of 0.627?(7):0.373?(7). In the crystal, the picric acid mol-ecule inter-acts with the picrate anion through a trifurcated O-H?O four-centre hydrogen bond involving an intra-molecular O-H?O hydrogen bond and a weak C-H?O inter-action. Weak inter-molecular C-H?O inter-actions are responsible for the formation of cation-anion-cation trimers resulting in a chain along [010]. In addition, weak C-H?Cl and weak ?-? inter-actions [centroid-centroid distances of 3.532?(3), 3.756?(4) and 3.705?(3)?Å] are observed and contribute to the stability of the crystal packing.

| S-EPMC4257327 | biostudies-literature

N-(4-Methyl-piperazin-4-ium-1-yl)dithio-carbamate sesquihydrate.

Project description:In the crystal structure of the title compound, C(6)H(13)N(3)S(2)·1.5H(2)O, weak N-H?S inter-actions between the zwitterionic mol-ecules are observed, leading to an extensively folded layered arrangement parallel to (100). There are three crystallographically independent water mol-ecules in the asymmetric unit, which are disordered and only half occupied.

| S-EPMC3379308 | biostudies-literature

4-(4-Methyl-phenyl-sulfon-yl)piperazin-1-ium tri-fluoro-acetate.

Project description:In the title salt, C11H17N2O2S(+)·CF3COO(-), the cation is protonated at the secondary piperazine N atom. The dihedral angle between the benzene ring and the piperazine mean plane is 85.54?(10)°. In the crystal, cations and anions are connected by two types of strong N-H?O hydrogen bonds into chains extending along [101]. The chains are further assembled into (10-1) layers via stacking inter-actions between benzene rings of the cations [centroid-centroid distance = 3.7319?(13)?Å] and a C-H?O inter-action involving a piperazine C-H group and a sulfonyl O atom. Another C-H?O inter-action between the piperazine ring and the sulfonyl group connects the ions into a three-dimensional network.

| S-EPMC3770385 | biostudies-literature

1-Methyl-2-({[(1-methyl-1H-benzimid-azol-2-yl)meth-yl](phen-yl)amino}-meth-yl)1H-benzimidazol-3-ium picrate.

Project description:In the title molecular salt, C(24)H(24)N(5) (+)·C(6)H(2)N(3)O(7) (-), the dihedral angle between the benzimidazole rings of the cation is 5.041?(2)°. In the anion, the three nitro groups make dihedral angles of 2.468?(3), 12.795?(3) and 24.958?(4)° with respect to the central ring. In the crystal, weak aromatic ?-? stacking [centroid-centroid distance = 3.599?(15)?Å] consolidates the packing. In addition, an intra-molecular N-H?N hydrogen bond is observed.

| S-EPMC3151771 | 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

1-Methyl-3-(2-oxo-2H-chromen-3-yl)-1H-imidazol-3-ium picrate.

Project description:The title salt, C13H11N2O2 (+)·C6H2N3O7 (-), is the unexpected product of a domino reaction of 3-cyano-methyl-1-methyl-imidazolium chloride with salicylic aldehyde in the presence of picric acid. In the cation, the 1H-imidazole ring is twisted by 63.2 (1)° from the 2H-chromen plane. In the crystal, cations and anions are alternately stacked along the a axis through π-π stacking inter-actions between the almost parallel aromatic rings [centroid-centroid distances = 3.458 (2) and 3.678 (2) Å]. The stacks are further linked by C-H⋯O hydrogen bonds into a two-tier layer parallel to (001).

| S-EPMC3684925 | biostudies-literature

3-(2-Bromo-benz-yl)-1-methyl-1H-imidazol-3-ium bromide.

Project description:In the title compound, C(11)H(12)BrN(2) (+)·Br(-), the imidazole and phenyl rings are nearly perpendicular, making a dihedral angle of 87.71?(7)°. The crystal structure is stabilized by non-classical inter-molecular C-H?Br hydrogen bonds and inversion-related mol-ecules are linked through ?-? inter-actions between the imidazole ring systems [centroid-centroid distance = 3.472?(6)?Å].

| S-EPMC3152033 | 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