Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-aza-niumyl-3-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium dibromide.

ABSTRACT: The title salt, C12H10BrN3O(2+)·2Br(-), was synthesized from the reaction of N (1),N (4)-bis-(pyridin-2-yl-methyl-idene)benzene-1,4-di-amine and bromine in a methanol solution. All non-H atoms of the 2-aza-niumyl-3-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium cation are nearly coplanar, the maximum deviation being 0.114 (4) Å. In the crystal, the cations and anions are linked through N-H⋯Br hydrogen bonds and weak C-H⋯Br inter-actions, forming a three-dimensional supra-molecular architecture. A short Br⋯Br contact [3.3088 (9) Å] is observed in the crystal.

SUBMITTER: Faizi MS

PROVIDER: S-EPMC4331889 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-aza-niumyl-3-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium dibromide.

Faizi Md Serajul Haque MS Sharkina Natalia O NO Iskenderov Turganbay S TS

Acta crystallographica. Section E, Crystallographic communications 20150101 Pt 1

The title salt, C12H10BrN3O(2+)·2Br(-), was synthesized from the reaction of N (1),N (4)-bis-(pyridin-2-yl-methyl-idene)benzene-1,4-di-amine and bromine in a methanol solution. All non-H atoms of the 2-aza-niumyl-3-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium cation are nearly coplanar, the maximum deviation being 0.114 (4) Å. In the crystal, the cations and anions are linked through N-H⋯Br hydrogen bonds and weak C-H⋯Br inter-actions, forming a three-dimensional supra-molecular archi ...[more]

PMID: 25705482

Similar Datasets

Crystal structure of 2-amino-1,3-di-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium bromide monohydrate.

Project description:In the title hydrated salt, C12H8Br2N3O(+)·Br(-)·H2O, which was synthesized by the reaction of the pyridine derivative Schiff base N (1),N (4)-bis-(pyridine-2-yl-methyl-ene)benzene-1,4-di-amine with bromine, the asymmetric unit contains a 2-amino-1,3-di-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium cation, with a protonated pyridine moiety, a bromide anion and a water mol-ecule of solvation. The cation is non-planar with the di-bromo-substituted benzene ring, forming dihedral angles of 24.3 (4) and 11.5 (4)° with the fused pyridine and pyrazine ring moieties, respectively. In the crystal, the cations are linked through a centrosymmetric hydrogen-bonded cyclic R 4 (2)(8) Br2(H2O)2 unit by N-H⋯Br, N-H⋯O and O-H⋯Br hydrogen bonds, forming one-dimensional ribbons extending along b, with the planes of the cations lying parallel to (100).

| S-EPMC4645018 | biostudies-literature

4-Aza-niumyl-2,2,6,6-tetra-methyl-piperidin-1-ium dinitrate.

Project description:In the crystal structure of the title salt, C9H22N2 (2+)·2NO3 (-), the piperidine ring of the dication adopts a chair conformation and the orientation of the C-NH3 bond is equatorial. The ions are linked by normal and bifurcated N-H⋯O hydrogen bonds in R 2 (2)(6), two R 4 (2)(8) and R 3 (4)(14) graf-set motifs, generating a three-dimensional network.

| S-EPMC4051017 | biostudies-literature

5,6-Di-oxo-1,10-phenanthrolin-1-ium trifluoro-methane-sulfonate.

Project description:In the structure of the title salt, C(12)H(7)N(2)O(2) (+)·CF(3)SO(3) (-), the cation participates in hydrogen bonding with the dione group of an adjacent cation as well as with the trifluoro-methane-sulfonate anion. In addition, there is an extensive network of C-H⋯O inter-actions between the cations and anions. There are two formula units per asymmetric unit. The crystal studied exhibits inversion twinning.

| S-EPMC2962167 | biostudies-literature

Structure cristalline et analyses thermique et de surface Hirshfeld du diperchlorate de 4-aza-niumyl-2,2,6,6-tetramethylpiperidin-1-ium.

Project description:The synthesis of 4-aza-niumyl-2,2,6,6-tetra-methyl-piperidin-1-ium diperchlorate, C9H22N22+·2ClO4-, was carried out from an aqueous reaction of perchloric acid with 4-amino-2,2,6,6-tetra-methyl-piperidine. This compound was characterized by TGA-DSC analysis and single-crystal X-ray diffraction. The piperidine ring of the dication adopts a chair conformation and the orientation of the C-NH3 bond is equatorial. One of the two crystallographically independent perchlorate anions exhibits disorder [occupancies 0.625 (7) and 0.375 (7)]. The crystal packing is constituted by a succession of mixed layers parallel to the (-102) plane, made up of C9H22N22+ dications and ClO4- anions. These ions are linked by normal and bifurcated N-H⋯O hydrogen bonds with R44(12) graph-set motifs, generating a two-dimensional network. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.

| S-EPMC5730294 | biostudies-literature

2,3-Diphenyl-quinoxalin-1-ium chloride.

Project description:The title compound, C(20)H(15)N(2) (+)·Cl(-), was prepared by the reaction of benzil with o-phenyl-enediamine in refluxing ethanol and then crystallized in 5% hydro-chloric acid. The two phenyl rings are oriented at dihedral angles of 50.93 (8) and 50.28 (8)° with respect to the quinoxalin-1-ium ring system. The dihedral angle between the two phenyl rings is 56.71 (10)°. In the crystal, the cations and anions are linked by N-H⋯Cl and C-H⋯Cl inter-actions, forming chains along the b axis.

| S-EPMC3006961 | biostudies-literature

Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.

Project description:The asymmetric unit of title compound, C12H12N2O4, consists of two independent mol-ecules. In each mol-ecule, the oxadiazine ring has a flattened envelope conformation with the methyl-ene C atom as the flap atom, and the eth-oxy-carbonyl unit is in a syn-periplanar conformation with respect to the oxadiazine ring as indicated by O-C-C=O torsion angles of 1.9 (4) and 2.5 (4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07 (13) and 42.98 (14)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and stacked in a double-column along the a-axis direction.

| S-EPMC4051085 | biostudies-literature

1-Aza-niumyl-cyclo-butane-1-carboxyl-ate monohydrate.

Project description:In the title compound, C5H9NO2·H2O, the amino acid is in the usual zwitterionic form involving the α-carboxyl-ate group. The cyclo-butane backbone of the amino acid is disordered over two conformations, with occupancies of 0.882 (7) and 0.118 (7). In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link the zwitterions [with the water molecule involved as both acceptor (with the NH3 (+)) and donor (through a single carboxylate O from two different aminocyclobutane carb-oxylate moities)], resulting in a two-dimensional layered structure lying parallel to (100).

| S-EPMC3998359 | biostudies-literature

1,1'-Methyl-enebis[3-(2,6-diiso-propyl-phen-yl)-3,4,5,6-tetra-hydro-pyrimidin-1-ium] dibromide ethanol monosolvate monohydrate.

Project description:In the title methyl-ene-bridged di(tetra-hydro-pyrimidinium) salt, C33H50N4 (2+)·2Br(-)·C2H5OH·H2O, the two tetra-hydro-pyrimidinium rings have envelope conformations with the central CH2 C atom as the flap. Their mean planes are inclined to one another by 73.31 (13)° and the attached benzene rings are inclined to one another by 67.39 (15)°. The methylene-C-N bond lengths in the tetra-hydro-pyrimidinium rings are 1.314 (3) and 1.304 (3) Å, values typical for C=N double bonds. The distances between the methyl-ene-bridge C atom and the linked tetra-hydro-pyrimidinium N atom are 1.457 (3) and 1.465 (3) Å, values typical for C-N single bonds. The mol-ecules co-crystallized with H2O and EtOH mol-ecules from the solvent. In the crystal, there is a zigzag chain along [010] of water mol-ecules linked by one of the Br(-) anions via O-H⋯Br hydrogen bonds. The second Br(-) anion is hydrogen bonded (O-H⋯Br) to the ethanol solvent mol-ecule. There are also a number of C-H⋯Br and C-H⋯O hydrogen bonds present, leading to the formation of a two-dimensional network lying parallel to the bc plane.

| S-EPMC3884396 | biostudies-literature

4-(4-Bromo-phen-yl)-5-oxo-1,2,3,4,5,6,7,8-octa-hydro-quinazoline-2-thione.

Project description:The title compound, C(14)H(13)BrN(2)OS, was synthesized from the multicomponent reaction between thio-urea, 4-bromo-benzaldehyde and cyclo-hexane-1,3-dione. The crystal packing is stabilized by inter-molecular N-H⋯O, N-H⋯S, C-H⋯O and C-H⋯S hydrogen bonds. Br⋯O inter-actions [3.183 (3) Å] are also observed in the crystal structure.

| S-EPMC2977462 | biostudies-literature

1,1'-Methyl-enebis(4,4'-bipyridin-1-ium) dibromide.

Project description:The asymmetric unit of the title salt, C21H18N4 2+·2Br-, comprises half of the mol-ecule and a bromide ion. The chevron-shaped cations stack as columns in the [001] direction with suitable inter-molecular distance for π-π inter-actions. These cationic columns are further stabilized by inter-columnar C-H⋯N hydrogen bonding with the bromide ions distributed between them.

| S-EPMC9462032 | 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