Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Sodium (1R)-d-glucit-1-yl-sulfonate monohydrate.

ABSTRACT: The title salt, Na(+)·C(6)H(13)O(9)S(-)·H(2)O, crystallizes with three independent cations, molecular anions and solvent water molecules in the asymmetric unit. This crystalline monohydrate addition product, formed by reaction of d-glucose and sodium hydrogen sulfite in water, forms a three-dimensional network through complex cation coordination and extensive inter-molecular hydrogen bonding. Each of the independent mol-ecules has an open-chain structure with the carbon chains adopting a sickle-like conformation, similar to that found in the potassium salt [Cole et al. (2001 ?). Carbohydr. Res.335, 1-10], but there are significant differences in the patterns of complexation.

SUBMITTER: Haines AH

PROVIDER: S-EPMC3343795 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Sodium 2-iodo-benzene-sulfonate monohydrate.

Project description:In the title compound, Na(+)·C(6)H(4)IO(3)S(-)·H(2)O, the Na atom is hexa-coordinated by O atoms, forming a two-dimensional sheet-like structure in the bc plane, with the iodo-benzene rings protruding above and below. Na⋯O contact distances are in the range 2.419 (2)-2.7218 (18) Å and O⋯Na⋯O angles are in the range 73.70 (5)-158.64 (7)°. The crystal structure is stabilized by O-H⋯O and C-H⋯O hydrogen bonds and C-H⋯π inter-actions. The I atom is disordered over two positions with occupancies of 0.78 (2) and 0.22 (2).

| S-EPMC2960107 | biostudies-literature

Crystal structure of potassium (1R)-d-ribit-1-yl-sulfonate.

Project description:The title compound, K(+)·C5H11O8S(-) [systematic name: potassium (1R,2R,3R,4R)-1,2,3,4,5-penta-hydroxy-pentane-1-sulfonate], formed by reaction of d-ribose with potassium hydrogen sulfite in water, crystallizes as colourless plates. The anion has an open-chain structure in which the S atom and the C atoms of the sugar chain, excepting that of the hy-droxy-methyl group, form an essentially all-trans chain; the C atom of the hy-droxy-methyl group lies in a gauche relationship with the three contiguous C atoms. Through complex cation coordination (through seven oxygen atoms of six different anions) and inter-molecular O-H?O hydrogen bonding, a three-dimensional bonding network exists in the crystal structure.

| S-EPMC4257350 | biostudies-literature

4-(Cyano-meth-yl)anilinium 4-methyl-benzene-sulfonate monohydrate.

Project description:In the title salt, C(8)H(9)N(2) (+)·C(7)H(7)O(3)S(-)·H(2)O, the dihedral angle between the cation and anion benzene rings is 50.1 (4)°. In the cation, the cyano-methyl group is twisted from the plane of the benzene ring [C-C-C-N = -86 (12)°]. In the crystal, the cations, anions and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a chain along the c axis.

| S-EPMC3007019 | biostudies-literature

Crystal structure of potassium (1S)-d-lyxit-1-yl-sulfonate monohydrate.

Project description:The title compound, K(+)·C5H11O8S(-)·H2O [systematic name: potassium (1S,2S,3S,4R)-1,2,3,4,5-penta-hydroxy-pentane-1-sulfonate monohydrate], formed by reaction of d-lyxose with potassium hydrogen sulfite in water, crystallizes as colourless square prisms. The anion has an open-chain structure in which the S atom, the C atoms of the sugar chain and the oxygen atom of the hy-droxy-methyl group form an essentially all-trans chain with the corresponding torsion angles lying between 178.61 (12) and 157.75 (10)°. A three-dimensional bonding network exists in the crystal structure involving coordination of two crystallographically independent potassium ions by O atoms (one cation being hexa- and the other octa-coordinate, with each lying on a twofold rotation axis), and extensive inter-molecular O-H⋯O hydrogen bonding.

| S-EPMC4571375 | biostudies-literature

Crystal structure of sodium (1S)-d-lyxit-1-yl-sulfonate.

Project description:The title compound, Na(+)·C5H11O8S(-) [systematic name: sodium (1S,2S,3S,4R)-1,2,3,4,5-penta-hydroxy-pentane-1-sulfonate], is formed by reaction of d-lyxose with sodium bis-ulfite (sodium hydrogen sulfite) in water. The anion has an open-chain structure in which one of the oxygen atoms of the sulfonate residue, the S atom, the C atoms of the sugar chain and the O atom of the hy-droxy-methyl group form an essentially planar zigzag chain with the corresponding torsion angles lying between 179.80?(11) and 167.74?(14)°. A three-dimensional bonding network exists in the crystal structure involving hexa-coordination of sodium ions by O atoms, three of which are provided by a single d-lyxose-sulfonate unit and the other three by two sulfonate groups and one hy-droxy-methyl group, each from separate units of the adduct. Extensive inter-molecular O-H?O hydrogen bonding supplements this bonding network.

| S-EPMC4908541 | biostudies-literature

2-[(E)-2-(4-Ethoxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate monohydrate.

Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)BrO(3)S(-)·H(2)O, the cation exists in an E configuration with respect to the ethenyl bond and is slightly twisted with a dihedral angle of 8.5?(2)° between pyridinium and benzene rings. In the crystal, the cations are arranged in layers parallel to (100), with ?-? inter-actions between pyridinium and benzene rings [centroid-centroid distances = 3.651?(3) and 3.613?(3)?Å]. The anions and water mol-ecules are located between the cationic layers. The ions and water mol-ecules are linked into a three-dimensional framework by O-H?O and C-H?O hydrogen bonds.

| S-EPMC2979781 | biostudies-literature

4-{2-[4-(Dimethyl-amino)-phen-yl]ethen-yl}-1-methyl-pyridinium 2,4,6-trimethyl-benzene-sulfonate monohydrate.

Project description:In the crystal structure of the title organic salt, C(16)H(19)N(2) (+)·C(9)H(11)O(3)S(-)·H(2)O, the cations pack head-to-tail within a sheet and are aligned in opposite directions in neighboring sheets. The benzene ring of the anion makes an angle of 76.99 (6)° with the plane of the cationic chromophore. The cations are situated in the ab plane, whereas the benzene rings of the anions lie in the ac plane.

| S-EPMC3099972 | biostudies-literature

9-(3-Fluoro-phen-oxy-carbon-yl)-10-methyl-acridinium trifluoro-methane-sulfonate monohydrate.

Project description:In the crystal structure of the title mol-ecular salt, C(21)H(15)FNO(2) (+)·CF(3)SO(3) (-)·H(2)O, the cations form inversion dimers through ?-? inter-actions between the acridine ring systems. These dimers are linked via C-H?O and C-F?? inter-actions to adjacent anions, and by C-H?? and C-F?? inter-actions to neighbouring cations. The water mol-ecule links two sites of the cation by C-H?O inter-actions and two adjacent anions by O-H?O hydrogen bonds. The mean planes of the acridine and benzene ring systems are oriented at a dihedral angle of 15.1?(1)°. The carboxyl group is twisted at an angle of 84.5?(1)° relative to the acridine skeleton. The mean planes of the acridine ring systems are parallel in the crystal.

| S-EPMC3295421 | biostudies-literature

2-[(E)-2-(4-Eth-oxy-phen-yl)ethen-yl]-1-methyl-pyridinium 4-chloro-benzene-sulfonate monohydrate.

Project description:In the title compound, C(16)H(18)NO(+)·C(6)H(4)ClO(3)S(-)·H(2)O, the cation exists in an E configuration with respect to the ethenyl bond and is slightly twisted with a dihedral angle of 9.85 (5)° between the pyridinium and the benzene rings. The anion is inclined to the cation with the dihedral angles between the benzene ring of the anion and the pyridinium and benzene rings of the cation of 78.33 (6) and 68.73 (6)°, respectively. In the crystal, the cations and anions are arranged alternately into head-to-head ribbons along the c axis, with the cationic ribbons stacked along the b axis. The crystal is consolidated by O-H⋯O hydrogen bonds, weak C-H⋯O and C-H⋯π inter-actions. π-π inter-actions with centroid-centroid distances of 3.6111 (7) and 3.6466 (7) Å are also observed.

| S-EPMC3051682 | biostudies-literature

3-(2-Methyl-1,3-benzo-thia-zol-3-ium-3-yl)propane-1-sulfonate monohydrate.

Project description:In the title hydrated zwitterion, C11H13NO3S2·H2O, the N-C-C-C and C-C-C-S torsion angles in the side-chain are 171.06?(14) and 173.73?(12)°, respectively. In the crystal, inversion-related mol-ecules are ?-stacked with an inter-planar separation of 3.3847?(2)?Å. O-H?O hydrogen bonds link inversion-related mol-ecules with a pair of water mol-ecules to form R 4 (2)(8) rings. The closest S?S contact is 3.4051?(15)?Å between inversion-related mol-ecules.

| S-EPMC4051035 | 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