Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(carboxy-meth-yl)ammonium 4-toluene-sulfonate.

ABSTRACT: The imino-diacetic acid component of the title salt, C(4)H(8)NO(4) (+)·C(7)H(7)SO(3) (-), is protonated at the N atom. The cation uses the ammonium group to form hydrogen bonds to the O atoms of two adjacent sulfonate groups. In addition, the carboxylic acid portions of the cation form hydrogen bonds to the sulfonate groups. The hydrogen-bonding inter-actions give rise to a layer structure.

SUBMITTER: Lo KM

PROVIDER: S-EPMC2960710 | biostudies-literature | 2008

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(carboxy-meth-yl)ammonium 4-toluene-sulfonate.

Lo Kong Mun KM Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20080820 Pt 9

The imino-diacetic acid component of the title salt, C(4)H(8)NO(4) (+)·C(7)H(7)SO(3) (-), is protonated at the N atom. The cation uses the ammonium group to form hydrogen bonds to the O atoms of two adjacent sulfonate groups. In addition, the carboxylic acid portions of the cation form hydrogen bonds to the sulfonate groups. The hydrogen-bonding inter-actions give rise to a layer structure. ...[more]

PMID: 21201777

Similar Datasets

Crystal structure of ammonium bis-[(pyridin-2-yl)meth-yl]ammonium dichloride.

Project description:In the title molecular salt, C12H14N3 (+)·NH4 (+)·2Cl(-), the central, secondary-amine, N atom is protonated. The bis-[(pyridin-2-yl)meth-yl]ammonium and ammonium cations both lie across a twofold rotation axis. The dihedral angles between the planes of the pyridine rings is 68.43 (8)°. In the crystal, N-H⋯N and N-H⋯Cl hydrogen bonds link the components of the structure, forming a two-dimensional network parallel to (010). In addition, weak C-H⋯Cl hydrogen bonds exist within the two-dimensional network.

| S-EPMC4555372 | biostudies-literature

Cinnarizinium bis-(p-toluene-sulfonate) dihydrate.

Project description:THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 1-benzhydryl-4-cinnamylpiperazine-1,4-diium bis-(p-toluene-sulfonate) dihydrate], C26H30N2 (2+)·2C7H7O3S(-)·2H2O, consists of a diprotonated cinnarizinium cation hydrogen bonded through two water mol-ecules to two independent p-toluene-sulfonate anions, one which is disordered over two sets of sites in a 0.793?(3):0.207?(3) ratio. In the cation, the piperazine ring adopts a chair configuration and contains two positively charged N atoms with quarternery character. The dihedral angle between the two benzene rings in the benzhydr-yl group is 71.8?(1)°. The benzene ring flanked opposite the piperazine ring is twisted by 75.9?(9) and 8.8?(3)° from these two benzene rings. In the crystal, the [N-H?Owater-H?O( S)]2 hydrogen-bonded asymmetric unit is connected by further O-H?O hydrogen bonds linking the components into chains along [100].

| S-EPMC3629520 | biostudies-literature

1,3-Bis(carboxy-meth-yl)imidazolium triiodide 1-carboxyl-atomethyl-3-carboxy-methyl-imidazolium.

Project description:In the title compound, C(7)H(9)N(2)O(4) (+)·I(3) (-)·C(7)H(8)N(2)O(4), the two imidazolium units are hydrogen bonded through the carboxyl groups. The units are further linked via inter-molecular O-H?O hydrogen bonding, resulting in a one-dimensional ladder-type structure. As a result, the two carb-oxy groups of each imidazolium unit adopt a cis configuration with respect to the imidazolium ring.

| S-EPMC2977287 | biostudies-literature

Ammonium 4-meth-oxy-benzene-sulfonate.

Project description:The mol-ecular structure of the title compound, NH(4) (+)·C(7)H(7)O(4)S(-), is featureless [the methoxy C atom deviating 0.173?(6)?Å from the phenyl mean plane] with inter-atomic distances and angles in the expected ranges. The main feature of inter-est is the packing mode. Hydro-philic (SO(3) and NH(4)) and hydro-phobic (PhOCH(3)) parts in the structure segregate, the former inter-acting through a dense hydrogen-bonding scheme, leading to a well connected two-dimensional structure parallel to (100) and the latter hydro-phobic groups acting as spacers for an inter-planar separation of c/2 = 10.205?(2)?Å. In spite of being aligned along [110], the benzene rings stack in a far from parallel fashion [viz. consecutive ring centers determine a broken line with a 164.72?(12)° zigzag angle], thus preventing any possible ?-? inter-action.

| S-EPMC3394020 | biostudies-literature

5,22-Stigmastadien-3?-yl p-toluene-sulfonate.

Project description:The asymmetric unit of the title compound {systematic name: (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodeca-hydro-1H-cyclo-penta-[a]phenanthren-3-yl p-toluene-sulfonate}, C(36)H(54)O(3)S, comprises two independent mol-ecules that differ significantly in terms of the relative orientations of the peripheral groups; the conformation about the C=C bond of the side chain is E. In the crystal, mol-ecules associate into linear supra-molecular chains aligned along the a axis via C-H?O inter-actions.

| S-EPMC2979557 | biostudies-literature

1-(Phthalimidometh-yl)pyridinium p-toluene-sulfonate.

Project description:In the crystal of the title compound, C(14)H(11)N(2)O(2) (+)·C(7)H(7)O(3)S(-), the cation and anion inter-act by way of an aromatic π-π inter-action [centroid-centroid separation = 3.5783 (2) Å] and a T-stacking (C-H⋯π) inter-action between cations. The dihedral angle between the aromatic rings in the cation is 61.73 (8)°. The ionic units are aligned in a zigzag fashion in the b-axis direction.

| S-EPMC2967974 | biostudies-literature

2-Meth-oxy-4-methyl-phenyl 4-toluene-sulfonate.

Project description:In the title mol-ecule, C(15)H(16)O(4)S, the inter-planar angle between the two aromatic rings is 45.07?(7)°. The crystal packing is stabilized by weak inter-molecular C-H?O inter-actions.

| S-EPMC2960684 | biostudies-literature

2-{2,4,6-Tris(bromo-meth-yl)-3,5-bis-[(1,3-dioxoisoindolin-2-yl)meth-yl]benz-yl}iso-indoline-1,3-dione toluene monosolvate.

Project description:In the title compound, C36H24Br3N3O6·C7H8, the toluene solvent mol-ecule is associated with the receptor mol-ecule via C-H?? bonding. The planes of the phthalimido groups are inclined at 77.0?(1), 63.0?(1) and 77.8?(1)° with respect to the benzene ring. The mol-ecular conformation is stabilized by C-H?O and C-H?Br hydrogen bonds. The crystal structure features non-classical hydrogen bonds of the C-H?N, C-H?O and C-H?Br type, leading to a three-dimensional cross-linking of molecules. The pattern of non-covalent inter-molecular bonding is completed by O?Br halogen bonds [3.306?(3)?Å], which link the receptor mol-ecules into infinite strands extending along the a-axis direction.

| S-EPMC3998546 | biostudies-literature

2-Nitro-p-phenyl-ene bis-(toluene-sulfonate).

Project description:In the mol-ecule of the title compound, C(20)H(17)NO(8)S(2), the two toluene rings are oriented at a dihedral angle of 3.65?(4)°, while the nitrophenyl ring is oriented at dihedral angles of 44.39?(3) and 47.44?(3)° with respect to the toluene rings. An intra-molecular C-H?O hydrogen bond results in the formation of a five-membered ring, which adopts an envelope conformation. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules. There is a ?-? contact between the toluene rings [centroid-centroid distance = 4.035?(1)?Å].

| S-EPMC2960664 | biostudies-literature

Cyclo-hex-yl(meth-yl)ammonium {bis-[cyclo-hex-yl(meth-yl)amino]-phosphor-yl}(4-methyl-phenyl-sulfon-yl)aza-nide.

Project description:In the anion of the title salt, C(7)H(16)N(+)·C(21)H(35)N(3)O(3)PS(-), the P and S atoms are both in distorted tetra-hedral environments and the angles at the tertiary N atoms confirm their sp(2) character. The two S=O groups are in syn and gauche conformations with respect to the phosphoryl group. In the crystal, N-H?O(=S) and N-H?O(=P) hydrogen bonds involving two anions and two cations form a centrosymmetric four-component cluster.

| S-EPMC3201332 | 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