Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Amino-carbonyl-pyridinium difluoro-acetate at 123?K.

ABSTRACT: In the crystal of the title compound, C(6)H(7)N(2)O(+)·C(2)HF(2)O(2) (-), the cation adopts a catemeric N-H?O hydrogen-bonded chain motif involving the carboxamide group, with two further N-H?O hydrogen bonds connecting the cations to adjacent difluoro-acetate anions via the carboxamide and pyridinium N atoms. The carboxamide group of the nicotinamidium ion is twisted by 32.3?(6)° from the pyridine ring plane. A number of C-H?O and C-H?F interactions consolidate the packing.

SUBMITTER: Bardin J

PROVIDER: S-EPMC2971316 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Amino-carbonyl-pyridinium difluoro-acetate at 123 K.

Bardin Julie J Florence Alastair J AJ Arlin Jean-Baptiste JB Kennedy Alan R AR Wong Li Ven LV

Acta crystallographica. Section E, Structure reports online 20091028 Pt 11

In the crystal of the title compound, C(6)H(7)N(2)O(+)·C(2)HF(2)O(2) (-), the cation adopts a catemeric N-H⋯O hydrogen-bonded chain motif involving the carboxamide group, with two further N-H⋯O hydrogen bonds connecting the cations to adjacent difluoro-acetate anions via the carboxamide and pyridinium N atoms. The carboxamide group of the nicotinamidium ion is twisted by 32.3 (6)° from the pyridine ring plane. A number of C-H⋯O and C-H⋯F interactions consolidate the packing. ...[more]

PMID: 21578479

Similar Datasets

2-Amino-pyridinium trifluoro-acetate.

Project description:The asymmetric unit of the title compound, C(5)H(7)N(2) (+)·C(2)F(3)O(2) (-), contains four independent 2-amino-pyridinium cations and four independent trifluoro-acetate anions. In the crystal structure, these ions are linked by N-H⋯O hydrogen bonds, forming four cation-anion pairs each containing an R(2) (2)(8) ring motif. The ion pairs are linked into two independent chains along [100] by N-H⋯O hydrogen bonds. In addition, C-H⋯O and C-H⋯F hydrogen bonds and π⋯π inter-actions [centoid-centroid separation = 3.6007 (17) Å] are observed.

| S-EPMC2983566 | biostudies-literature

2-Amino-6-(2,6-difluoro-benzamido)-pyridinium chloride.

Project description:In the cation of the title compound, C(12)H(10)F(2)N(3)O(+)·Cl(-), the dihedral angle between the pyridine and benzene rings is 16.1?(1)°. In the crystal structure, mol-ecules linked into two-dimensional sheets parallel to the bc plane by inter-molecular N-H?Cl, C-H?Cl and C-H?F hydrogen bonds.

| S-EPMC3007299 | biostudies-literature

2-Amino-4-methyl-pyridinium trifluoro-acetate.

Project description:The asymmetric unit of the title compound, C(6)H(9)N(2) (+)·C(2)F(3)O(2) (-), contains two independent 2-amino-4-methyl-pyridinium cations and two independent trifluoro-acetate anions. The F atoms of both anions are disordered over two sets of sites, with site occupancies of 0.50?(3) and 0.50?(3) in one of the anions, and 0.756?(9) and 0.244?(9) in the other. In the crystal, the cations and anions are linked into chains along the b axis by N-H?O hydrogen bonds and these chains are cross-linked by C-H?O hydrogen bonds, forming a two-dimensional network lying parallel to (101). The crystal structure is further stabilized by ?-? inter-actions between the pyridinium rings [centroid-centroid distances = 3.5842?(13) and 3.5665?(16)?Å].

| S-EPMC2984062 | biostudies-literature

2-Amino-5-methyl-pyridinium trifluoro-acetate.

Project description:In the title salt, C6H9N2(+)·C2F3O2(-), the F atoms of the anion are disordered over two sets of sites, with refined occupancies in a ratio of 0.505 (17):0.495 (17). In the crystal, cations and anions are linked via N-H⋯O hydrogen bonds, forming R2(2)(8) ring motifs. The ionic units are linked into a two-dimensional network parallel to (100) by N-H⋯O and weak C-H⋯O hydrogen bonds. The crystal structure is further stabilized by weak C-H⋯F hydrogen bonds, resulting in a three-dimensional network.

| S-EPMC3588927 | biostudies-literature

2-Amino-5-bromo-pyridinium trifluoro-acetate.

Project description:In the title compound, C(5)H(6)BrN(2) (+)·C(2)F(3)O(2) (-), the F atoms of the anion are disordered over two sets of sites, with occupancies of 0.59 (2):0.41 (2). In the crystal structure, the anions and cations are linked into a two-dimensional network parallel to (100) by N-H⋯O and C-H⋯O hydrogen bonds. Within this network, the N-H⋯O hydrogen bonds generate R(2) (2)(8) ring motifs.

| S-EPMC2983956 | biostudies-literature

2-Amino-5-chloro-pyridinium trifluoro-acetate.

Project description:The asymmetric unit of the title salt, C(5)H(6)ClN(2) (+)·C(2)F(3)O(2) (-), contains two independent 2-amino-5-chloro-pyridinium cations and two independent trifluoro-acetate anions. The F atoms of both anions are disordered over two sets of positions, with occupancy ratios of 0.672 (12):0.328 (12) and 0.587 (15):0.413 (15). In the crystal, the cations and anions are linked via N-H⋯O and C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (001).

| S-EPMC2983973 | biostudies-literature

2-Amino-5-nitro-pyridinium tri-fluoro-acetate.

Project description:The title salt, C5H6N3O2 (+)·C2F3O2 (-), crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the acetate and pyridine groups are linked by a pair of N-H⋯O hydrogen bonds, forming loops described by the graph-set motif R 2 (2)(8). These loops are linked via N-H⋯O hydrogen bonds, forming chains along [001]. The chains are in turn linked by C-H⋯O and C-H⋯F hydrogen bonds, generating a three-dimensional supra-molecular network. In both anions, the O and F atoms are disordered over two sites, with occupancy ratios of 0.852 (3):0.148 (3) and 0.851 (3):0.149 (3).

| S-EPMC3684927 | biostudies-literature

2-Amino-pyridinium 2-meth-oxy-carbonyl-4,6-dinitro-phenolate.

Project description:In the title mol-ecular salt, C(5)H(7)N(2) (+)·C(8)H(5)N(2)O(7) (-), the 2-amino-pyridinium cation is essentially planar, with a maximium deviation of 0.015?(1)?Å, while the 2-meth-oxy-carbonyl-4,6-dinitro-phenolate anion is slightly twisted away from planarity, with a maximium deviation of 0.187?(1)?Å. Deprotonation of the hy-droxy O atom was observed. The cation and anion are connected by four bifurcated N-H?(O,O) hydrogen bonds, forming a mol-ecular proton-transfer adduct. The dihedral angle between the pyridinium ring in the cation and the benzene ring in the anion is 3.65?(6)°. Every adduct connects to six neighboring adducts by N-H?O and C-H?O hydrogen bonds, yielding extended layers parallel to the bc plane. There is a weak ?-? inter-action between the benzene rings of two neighboring anions; the inter-planar spacing and the centroid-centroid separation are 3.309?(1) and 3.69?(1)?Å, respectively.

| S-EPMC3254471 | biostudies-literature

2-Amino-5-methyl-pyridinium 2-carb-oxy-acetate.

Project description:In the title mol-ecular salt, C(6)H(9)N(2) (+)·C(3)H(3)O(4) (-), the cation is essentially planar, with a maximum deviation of 0.010?(3)?Å. In the anion, an intra-molecular O-H?O hydrogen bond generates an S(6) ring and results in a folded conformation. In the crystal, the protonated NH group and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. Weak inter-molecular C-H?O inter-actions help to further stabilize the crystal structure.

| S-EPMC2979470 | biostudies-literature

2-Amino-6-methyl-pyridinium 2,2,2-tri-chloro-acetate.

Project description:In the asymmetric unit of the title mol-ecular salt, C6H9N2 (+)·C2Cl3O2 (-), there are two independent 2-amino-6-methyl-pyridinium cations and two independent tri-chloro-acetate anions. The pyridine N atom of the 2-amino-6-methyl-pyridine mol-ecule is protonated and the geometries of these cations reveal amine-imine tautomerism. Both protonated 2-amino-6-methyl-pyridinium cations are essentially planar [maximum deviations = 0.026 (2) and 0.012 (2) Å]. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R 2 (2)(8) ring motif. These motifs are connected via N-H⋯O and C-H⋯O hydrogen bonds to form slabs parallel to (101).

| S-EPMC3998557 | 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