Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(1-Hy-droxy-ethyl-idene)(meth-yl)aza-nium bromide-N-methyl-acetamide (1/1).

ABSTRACT: The asymmetric unit of the organic hybrid salt, C(3)H(8)NO(+)·Br(-)·C(3)H(7)NO, comprises an N-methyl-acetamide cation, a N-methyl-acetamide mol-ecule and a bromide anion. The amide species are linked head-to-head through a short O?H?O hydrogen bond, giving a monocation, which is extended by N-H?Br hydrogen bonds into chains along the b-axis direction.

SUBMITTER: Wei B

PROVIDER: S-EPMC3344601 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(1-Hy-droxy-ethyl-idene)(meth-yl)aza-nium bromide-N-methyl-acetamide (1/1).

Wei Bin B

Acta crystallographica. Section E, Structure reports online 20120421 Pt 5

The asymmetric unit of the organic hybrid salt, C(3)H(8)NO(+)·Br(-)·C(3)H(7)NO, comprises an N-methyl-acetamide cation, a N-methyl-acetamide mol-ecule and a bromide anion. The amide species are linked head-to-head through a short O⋯H⋯O hydrogen bond, giving a monocation, which is extended by N-H⋯Br hydrogen bonds into chains along the b-axis direction. ...[more]

PMID: 22590363

Similar Datasets

Ethyl [(benzyl-aza-nium-yl)(2-hy-droxy-phen-yl)meth-yl]phospho-nate.

Project description:The title compound, C(16)H(20)NO(4)P, crystallizes as a zwitterion. In the mol-ecule, the two aromatic rings form a dihedral angle of 55.2?(1)°. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into columns propagating in [010].

| S-EPMC3213461 | biostudies-literature

2-[(2-Hy-droxy-4-meth-oxy-benzyl-idene)aza-nium-yl]benzoate monohydrate.

Project description:In the title compound, C(15)H(13)NO(4)·H(2)O, the Schiff base exists in a zwitterionic form and a bifurcated intra-molecular N-H⋯(O,O) hydrogen bond generates two S(6) rings. The dihedral angle between the two benzene rings is 25.8 (2)°. The crystal structure is stabilized by inter-molecular O-H⋯O hydrogen bonds.

| S-EPMC3006953 | biostudies-literature

2-Hy-droxy-5-[(E)-(1H-indol-3-yl-methyl-idene)aza-nium-yl]benzoate.

Project description:The zwitterionic title compound, C(16)H(12)N(2)O(3), was obtained as a result of the condensation of 5-amino-salicylic acid and 1H-indole-3-carbaldehyde. The whole mol-ecule is roughly planar: the 4-hy-droxy-anilinic group and the 1H-indole-3-carbaldehyde moieties are only slightly twisted, making a dihedral angle of 7.77?(11)°, whereas, the carboxyl-ate group makes a dihedral angle of 3.34?(45)° with the parent 4-hy-droxy-anilinic group. S(6) ring motifs are formed due to intra-molecular O-H?O hydrogen bonding. In the crystal, inter-molecular N-H?O and C-H?O hydrogen bonds build up pseudo-rings with R(1) (2)(4), R(2) (1)(7) and R(2) (2)(14) ring motifs. These pseudo-dimers are further linked by N-H?O hydrogen bonds into a chain extending along [101]. C-H?? inter-actions also occur, along with offset ?-? inter-actions between the anilinic phenyl and the heterocyclic five-membered rings with a centroid-centroid distance of 3.5716?(19)?Å.

| S-EPMC3011759 | biostudies-literature

2-Hy-droxy-5-{[(E)-4-meth-oxy-benzyl-idene]aza-nium-yl}benzoate.

Project description:In the title zwitterion, C(15)H(13)NO(4), obtained from the condensation of 5-amino-salicylic acid and 4-meth-oxy-benz-alde-hyde, the 4-hydoxyanilinic group of the 5-amino-salicylic acid moiety and the 4-meth-oxy-benzaldehyde moiety are twisted with respect to one another, making a dihedral angle of 10.37?(7)°. The carboxyl-ate group makes a dihedral angle of 5.7?(2)° with the parent 4-hydoxyanilinic group. An intra-molecular O-H?O hydrogen bond forms an S(6) ring motif. In the crystal, inter-molecular C-H?O and N-H?O hydrogen bonds with R(2) (1)(7) ring motifs link the mol-ecules into infinite chains extending along the c axis. The occurence of slipped ?-? stacking between symmetry-related aromatic rings reinforces the packing.

| S-EPMC2983260 | biostudies-other

(Meth-oxy-methyl-idene)di-methyl-aza-nium tetra-phenyl-borate aceto-nitrile monosolvate.

Project description:In the cation of the title salt, C4H10NO(+)·C24H20B(-)·C2H3N, the C-N bond lengths are 1.2864?(16), 1.4651?(17) and 1.4686?(16)?Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.2978?(15)?Å shows double-bond character, pointing towards charge delocalization within the NCO plane of the iminium ion. C-H?? inter-actions are present between the methine H atom and two of the phenyl rings of the tetra-phenyl-borate ion. The latter forms an aromatic pocket in which the cation is embedded. The iminium ion is further connected through a C-H?N hydrogen bond to the aceto-nitrile mol-ecule. This leads to the formation of a two-dimensional supramolecular pattern along the bc plane.

| S-EPMC3998454 | biostudies-literature

Crystal structures of the 1:1 salts of 2-amino-4-nitro-benzoate with each of (2-hy-droxy-eth-yl)di-methyl-aza-nium, tert-but-yl(2-hy-droxy-eth-yl)aza-nium and 1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-aminium.

Project description:The crystal and mol-ecular structures of the title mol-ecular salts, C4H12NO+·C7H5N2O4 -, (I), C6H16NO+·C7H5N2O4 -, (II), and C4H12NO3 +·C7H5N2O4 -, (III), are described. The common feature of these salts is the presence of the 2-amino-4-nitro-benzoate anion, which exhibit non-chemically significant variations in the conformational relationships between the carboxyl-ate and nitro groups, and between these and the benzene rings they are connected to. The number of ammonium-N-H H atoms in the cations increases from one to three in (I) to (III), respectively, and this variation significantly influences the supra-molecular aggregation patterns in the respective crystals. Thus, a linear supra-molecular chain along [100] sustained by charge-assisted tertiary-ammonium-N-H?O(carboxyl-ate), hy-droxy-O-H?O(carboxyl-ate) and amino-N-H?O(carboxyl-ate) hydrogen-bonds is apparent in the crystal of (I). Chains are connected into a three-dimensional architecture by methyl-C-H?O(hy-droxy) and ?-? inter-actions, the latter between benzene rings [inter-centroid separation = 3.5796?(10)?Å]. In the crystal of (II), a supra-molecular tube propagating along [901] arises as a result of charge-assisted secondary-ammonium-N-H?O(carboxyl-ate) and hy-droxy-O-H?O(carboxyl-ate) hydrogen-bonding. These are connected by methyl-ene- and methyl-C-H?O(nitro) and ?-? stacking between benzene rings [inter-centroid separation = 3.5226?(10)?Å]. Finally, double-layers parallel to (100) sustained by charge-assisted ammonium-N-H?O(carboxyl-ate), ammonium-N-H?O(hy-droxy) and hy-droxy-O-H?O(carboxyl-ate) hydrogen-bonds are apparent in the crystal of (III). These are connected in a three-dimensional architecture by amine-N-H?O(nitro) hydrogen-bonds.

| S-EPMC6281114 | biostudies-literature

(R)-(3-Carb-oxy-2-hy-droxy-prop-yl)tri-methyl-aza-nium chloride.

Project description:In the title salt (common name l-carnitine hydro-chloride), C(7)H(16)NO(3) (+)·Cl(-), the organic cation features a carb-oxy-lic part (-CO(2)H) having unambigous single- and double-bonds [1.336?(2), 1.211?(2)?Å]. There is a large N-C-C bond angle [115.9?(1)°] for the C atom connected to the bulky trimethyl-amino substituent. In the crystal, the acid H atom forms a hydrogen bond to the chloride anion, whereas the hydroxyl H atom forms a longer hydrogen bond to the anion, generating a helical chain running along [001].

| S-EPMC3344540 | biostudies-literature

Crystal structure of N'-[bis-(ethyl-sulfan-yl)methyl-idene]-2-hy-droxy-4-meth-oxy-benzohydrazide.

Project description:In the title compound, C13H18N2O3S2, the amide group is in the plane of the -benzoyl ring with a C-N-N-C torsion angle of 177.63?(12)°. The two di-thio-ate groups are in an anti conformation [torsion angles = 173.68?(8) and -9.98?(10)°]. An intra-molecular N-H?O hydrogen bond is observed. In the crystal, an O-H?O hydrogen bond and a weak C-H?O contact involving the same acceptor atom generate an S(6) ring motif and give rise to chains along [010].

| S-EPMC4719926 | biostudies-literature

2-[1-(2-Hy-droxy-6-meth-oxy-phen-yl)ethyl-idene]-N-methyl-hydrazinecarbothio-amide acetonitrile monosolvate.

Project description:In the title compound, C11H15N3O2S·C2H3N, the dihedral angle between the benzene ring and the mean plane of the hydrazinecarbothio-amide group is 75.1?(2)°. In the crystal, the main mol-ecule is linked to the solvent mol-ecule by a weak N-H?N hydrogen bond while O-H?S hydrogen bonds link the mol-ecules into columns along [100].

| S-EPMC3588304 | biostudies-literature

N-Ethyl-2-[1-(2-hy-droxy-6-meth-oxy-phenyl)ethyl-idene]hydrazinecarbothio-amide.

Project description:In the title compound, C(12)H(17)N(3)O(2)S, the dihedral angle between the mean planes of the hydrazinecarbothio-amide group and the benzene ring is 86.8?(4)°. In the crystal, inter-molecular O-H?S hydrogen bonds link the mol-ecules into chains along [001]. The crystal studied was an inversion twin, the refined ratio of the twin components being 0.98021?(3):0.01978?(7).

| S-EPMC3470346 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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