Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Rac-1-(2-Amino-carbonyl-2-bromo-eth-yl)pyridinium bromide.

ABSTRACT: In the crystal structure of the title compound, C(8)H(10)BrN(2)O(+)·Br(-), inter-molecular N-H?Br hydrogen bonds link the mol-ecules into infinite chains along [001]. The inclined angle between the pyridine ring plane and the plane defined by the acid amide group is 63.97?(4)°.

SUBMITTER: Koppen R

PROVIDER: S-EPMC3379263 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

rac-1-(2-Amino-carbonyl-2-bromo-eth-yl)pyridinium bromide.

Köppen Robert R Emmerling Franziska F Koch Matthias M

Acta crystallographica. Section E, Structure reports online 20120512 Pt 6

In the crystal structure of the title compound, C(8)H(10)BrN(2)O(+)·Br(-), inter-molecular N-H⋯Br hydrogen bonds link the mol-ecules into infinite chains along [001]. The inclined angle between the pyridine ring plane and the plane defined by the acid amide group is 63.97 (4)°. ...[more]

PMID: 22719461

Similar Datasets

Bis-(2-bromo-eth-yl)ammonium bromide.

Project description:The title salt, C(4)H(10)Br(2)N(+)·Br(-), crystallizes with four cations and four anions in the asymmetric unit. In the crystal, the bis-(2-bromo-eth-yl)ammonium cations and bromide anions are linked into chains by N-H?Br hydrogen bonds describing a binary C(2) (1)(4) motif along [010]. Each of these chains is formed by a unique cation and anion pair. The ammonium cations occur in the less preferred anti conformation, characterized by different NCCBr torsion angles. Adjacent chains are linked by weak C-H?Br inter-actions, forming a three-dimensional network. The crystal studied was a pseudo-merohedral twin with twin ratio 0.640?(2):0.360?(2).

| S-EPMC3415011 | biostudies-other

Crystal structure of {2-[({2-[(2-amino-eth-yl)amino]-eth-yl}imino)-meth-yl]pheno-lato}aqua-copper(II) bromide.

Project description:In the mononuclear copper(II) title complex, [Cu(C11H16N3O)(H2O)]Br, the Cu(II) atom is coordinated by one O and three N atoms of the Schiff base ligand that forms together with one water mol-ecule a slightly distorted [CuN3O2] square-pyramidal polyhedron. The deviation of the Cu(II) atom from the mean equatorial plane is 0.182?(2)?Å. The equatorial plane is nearly coplanar to the aromatic ring of the ligand [angle between planes = 10.4?(1)°], and the water molecule is situated in the apical site. All coordinating atoms (except the imine nitro-gen) and the bromide ion contribute to the formation of the N-H?Br, O-H?Br and O-H?O hydrogen bonds, which link mol-ecules into chains along [01-1].

| S-EPMC4186199 | biostudies-literature

4-{[1-(4-Bromo-phen-yl)eth-yl]amino-meth-yl}phenol.

Project description:The title compound, C(15)H(16)BrNO, obtained from a two-step reaction, was prepared for use in transition metal chemistry as a phenolic ligand with bulky substituents. Inter-molecular N-H?O and O-H?N hydrogen bonds are present in the crystal structure.

| S-EPMC3213552 | biostudies-literature

Ethyl 5-bromo-3-eth-oxy-carbonyl-amino-1-benzofuran-2-carboxyl-ate.

Project description:In the title compound, C14H14BrNO5, the ester group is disordered [occupancy ratio 0.52?(2):0.48?(2)]. The major component is nearly coplanar with the benzofuran plane, subtending a dihedral angle of 7.84?(2)°, while the amide group is twisted out of the benzofuran plane making a dihedral angle of 39.69?(2)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, pairs of weak C-H?O hydrogen bonds link the mol-ecules into inversion dimers, which are further linked via strong N-H?O hydrogen bonds, generating a zigzag chain extending along [100].

| S-EPMC3588419 | biostudies-literature

Crystal structure of (E)-4-{4-[eth-yl(2-hydroxy-eth-yl)amino]-styr-yl}-1-methyl-pyridinium nitrate hemihydrate.

Project description:The asymmetric unit of the title compound, C18H23N2O(+)·NO3 (-)·0.5H2O, contains two independent 4-{4-[eth-yl(2-hy-droxy-eth-yl)amino]-styr-yl}-1-methyl-pyridin-1-ium cations, two nitrate anions and one lattice water mol-ecule. In the cations, the pyridine ring is twisted with respect by 7.98?(12) and 18.42?(10)° to the benzene ring. In the crystal, the cations, the anions and the lattice water mol-ecules are linked by O-H?O hydrogen bonds and weak C-H?O hydrogen bonds, forming a three-dimensional supra-molecular architecture. ?-? stacking occurs between pyridine and benzene rings of adjacent cations, the centroid-centroid distances being 3.8169?(15) and 3.8663?(14)?Å. In the crystal, one of the independent cations is disordered, the central vinyl unit and the terminal hy-droxy-lethyl group being disordered over two sets of sites with site occupancy factors of 0.600?(6) and 0.400?(6).

| S-EPMC4384630 | biostudies-literature

rac-Eth-yl(phen-yl)phosphinic acid.

Project description:The crystal structure of the title compound, C8H11O2P, features O-H?O hydrogen bonds, which link mol-ecules related by the b-glide plane into chains along [010].

| S-EPMC3589060 | biostudies-literature

rac-2-Bromo-3-eth-oxy-1,3-bis-(4-methoxy-phen-yl)propan-1-one.

Project description:In the racemic (S,S/R,R) title compound, C(19)H(21)BrO(4), the two benzene rings are almost coplanar to each other, forming a dihedral angle of 3.58 (10)°. The crystal packing is strengthened by inter-molecular Br-O [2.9800 (16) Å] short contacts, which link the molecules into infinite one-dimensional chains along [001].

| S-EPMC2967939 | biostudies-literature

4-(Dimethyl-amino)pyridinium dibromido(4-bromo-phen-yl)dimethyl-stannate(IV).

Project description:The anion in the title compound, (C(7)H(11)N(2))[SnBr(2)(CH(3))(2)(C(6)H(4)Br)], is five-coordinate within a distorted trans-C(3)SnBr(2) trigonal-bipyramidal geometry. The cation and anion are linked by an N-H?Br hydrogen bond.

| S-EPMC2959668 | biostudies-literature

(E)-4-[2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate methanol hemisolvate.

Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·0.5CH(3)OH, the cation exists in the E configuration and the whole mol-ecule of the cation, except for the O atom of the eth-oxy group, is disordered with a site-occupancy ratio of 0.695?(5):0.305?(5). The cation is disordered in such a way that the ethenyl units of the major and minor components are related by 180° around the long mol-ecular axis. In the major component, the cation is almost planar, the dihedral angle between the pyridinium and benzene rings being 0.8?(3)°, whereas in the minor component, the dihedral angle between the two aromatic rings is 4.2?(6)°. In the crystal, the cations are stacked in an anti-parallel manner along the a axis, while the anions and methanol mol-ecules are linked through O-H?O hydrogen bonds and Br?O short contacts [3.0248?(13)?Å] into a tape along the same direction. The three components are further linked by weak C-H?O, C-H?Br and C-H?? inter-actions.

| S-EPMC3050231 | biostudies-literature

2-Amino-5-bromo-pyridinium 3-amino-benzoate.

Project description:In the title salt, C(5)H(6)BrN(2) (+)·C(7)H(6)NO(2) (-), the pyridine N atom of the 2-amino-5-bromo-pyridine mol-ecule is protonated. In the crystal, the protonated N atom and the 2-amino group are hydrogen-bonded to the carboxyl-ate O atoms via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. Two inversion-related 3-amino-benzoate anions are linked through N-H?O hydrogen-bonds, forming an R(2) (2)(14) ring motif. The crystal structure is further stabilized by ??? inter-actions involving the benzene and pyridinium rings with a centroid-centroid distance of 3.7743?(15)?Å.

| S-EPMC2983620 | 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