Browse
Submit Data
Databases
API
Help

Dataset Information

30 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Guanidinium chloride-18-crown-6 (2/1).

ABSTRACT: In the crystal of the title compound, 2CH(6)N(3) (+)·2Cl(-)·C(12)H(24)O(6), the 18-crown-6 mol-ecule is located across an inversion center. The guanidinium cation links to the 18-crown-6 mol-ecule and chloride anion via N-H?O and N-H?Cl hydrogen bonds.

SUBMITTER: Wei B

PROVIDER: S-EPMC3344600 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Guanidinium chloride-18-crown-6 (2/1).

Wei Bin B

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

In the crystal of the title compound, 2CH(6)N(3) (+)·2Cl(-)·C(12)H(24)O(6), the 18-crown-6 mol-ecule is located across an inversion center. The guanidinium cation links to the 18-crown-6 mol-ecule and chloride anion via N-H⋯O and N-H⋯Cl hydrogen bonds. ...[more]

PMID: 22590362

Similar Datasets

Guanidinium bromide-18-crown-6 (2/1).

Project description:In the title compound, 2CH(6)N(3) (+)·2Br(-)·C(12)H(24)O(6), the 18-crown-6 mol-ecule lies about an inversion center, whereas the guanidinium cation and bromide anion are in general positions. The guanidinium cations link with the bromide anions and the crown ether mol-ecules via N-H⋯O and N-H⋯Br hydrogen bonds, thus forming a three-dimensional network.

| S-EPMC3344632 | biostudies-literature

Triaqua-chlorido(18-crown-6)barium chloride.

Project description:In the title compound, [BaCl(C(12)H(24)O(6))(H(2)O)(3)]Cl, the Ba(II) atom, the coordinating and free Cl(-) anions, one coordinating water mol-ecule and two O atoms of an 18-crown-6 mol-ecule lie on a mirror plane. The environment of the ten-coordinate Ba(2+) ion is defined by one Cl atom, three water mol-ecules and six O atoms from the macrocyclic ether. The macrocycle adopts a conformation with an approximate D(3d) symmetry. In the crystal, O-H?Cl hydrogen bonds link the complex cations and Cl(-) anions into a two-dimensional network parallel to (010). An intra-molecular O-H?Cl hydrogen bond is also present.

| S-EPMC3297242 | biostudies-literature

Bis-(guanidinium) naphthalene-1,5-di-sulfonate-18-crown-6 (1/1).

Project description:In the crystal of the title compound, 2CH(6)N(3) (+)·C(10)H(6)O(6)S(2) (2-)·C(12)H(24)O(6), the 1,5-naphthnalenedisulfonate anion and the 18-crown-6 mol-ecule lie across inversion centers. The guanidin-ium cation links with the 1,5-naphthnalenedisulfonate anion and 18-crown-6 mol-ecule via N-H⋯O hydrogen bonds.

| S-EPMC3343960 | biostudies-literature

2-(1,3-Benzoxazol-2-yl)guanidinium chloride.

Project description:The non-H atoms of the cation of the title salt, C(8)H(9)N(4)O(+)·Cl(-), are approximately co-planar (r.m.s. deviation = 0.024?Å) with one amino group forming an intra-molecular hydrogen bond to the tertiary N atom of the benzoxazole fused-ring system. The cations and anions are linked by cyclic R(2) (1)(6) N-H?Cl hydrogen-bonding associations, generating linear chains running along the a-axis direction.

| S-EPMC3247517 | biostudies-literature

N-Benzoyl-N',N''-diphenyl-guanidinium chloride.

Project description:In the title compound, C(20)H(18)N(3)O(+)·Cl(-), the orientation of the aromatic rings around the planar CN(3) (+) unit produces steric hindrance. As a consequence of this particular orientation of the guanidinium cation, hydrogen bonding is restricted to N-H⋯Cl and intra-molecular N-H⋯O hydrogen bonds within the discrete unit. The guanidinium and carbonyl groups are coplanar as a result of the six-membered ring formed by the N-H⋯O intra-molecular hydrogen bond. The dihedral angles between the guanidinium plane and the two phenyl rings are 62.31 (8) and 64.24 (8)°.

| S-EPMC2915374 | biostudies-literature

Dibenzo-18-crown-6.

Project description:The asymmetric unit of the title compound, C(20)H(24)O(6), contains two mol-ecules that are identical within standard deviations concerning bond lengths and angles as well as their conformations. In the crystal structure, weak C-H?O inter-actions help to consolidate the packing.

| S-EPMC2959367 | biostudies-other

(18-Crown-6)(trifluoro-methane-sulfonato)-sodium.

Project description:The title compound, [Na(CF(3)O(3)S)(C(12)H(24)O(6))], features a sodium cation that is coordinated by eight O atoms in an irregular hexa-gonal bipyramidal environment. The equatorial positions are occupied by the six O atoms of an 18-crown-6 ether ring. In the axial positions, there is one O atom of a trifluoro-methane-sulfonate anion and an ether O atom of a symmetry-equivalent crown ether ring. In this way, centrosymmetric dimers are formed.

| S-EPMC3007570 | biostudies-literature

Liquid-vapor interfacial properties of aqueous solutions of guanidinium and methyl guanidinium chloride: influence of molecular orientation on interface fluctuations.

Project description:The guanidinium cation (C(NH2)3(+)) is a highly stable cation in aqueous solution due to its efficient solvation by water molecules and resonance stabilization of the charge. Its salts increase the solubility of nonpolar molecules ("salting-in") and decrease the ordering of water. It is one of the strongest denaturants used in biophysical studies of protein folding. We investigate the behavior of guanidinium and its derivative, methyl guanidinium (an amino acid analogue) at the air-water surface, using atomistic molecular dynamics (MD) simulations and calculation of potentials of mean force. Methyl guanidinium cation is less excluded from the air-water surface than guanidinium cation, but both cations show orientational dependence of surface affinity. Parallel orientations of the guanidinium ring (relative to the Gibbs dividing surface) show pronounced free energy minima in the interfacial region, while ring orientations perpendicular to the GDS exhibit no discernible surface stability. Calculations of surface fluctuations demonstrate that, near the air-water surface, the parallel-oriented cations generate significantly greater interfacial fluctuations compared to other orientations, which induces more long-ranged perturbations and solvent density redistribution. Our results suggest a strong correlation with induced interfacial fluctuations and ion surface stability. These results have implications for interpreting molecular-level, mechanistic action of this osmolyte's interaction with hydrophobic interfaces as they impact protein denaturation (solubilization).

| S-EPMC4216681 | biostudies-literature

Conformational changes in gastric mucoproteins induced by caesium chloride and guanidinium chloride.

Project description:1. Caesium chloride and guanidinium chloride were shown to cause conformational changes in the high-molecular-weight mucoprotein A of water-soluble gastric mucus with no change in molecular weight. 2. Increasing concentrations of CsCl decrease the viscosity of the mucoprotein bringing about a transition which is essentially complete in 0.1m-CsCl. The shear-dependence of viscosity of the mucoprotein is abolished by low concentrations of CsCl. The normally highly expanded molecule becomes contracted in CsCl to a molecule having the same symmetry but a smaller volume and decreased solvation, in keeping with an increased sedimentation coefficient (18.7S-->33S). 3. This contracted form does not revert to the native conformation on removal of the CsCl. 4. A mechanism is discussed in terms of the effect of the Cs(+) and Cl(-)ions on water structure and the water-mucoprotein interaction. 5. Guanidinium chloride causes the CsCl-treated material to expand, in keeping with a decrease in s(0) (25,w) (33S-->26S). This is analogous to the known unfolding effect of guanidinium chloride on proteins and suggests that guanidinium chloride solubilizes groups involved in stabilizing the contracted structure. Removal of the guanidinium chloride results in a limited aggregation of four mucoprotein molecules. 6. These results show that caution must be exercised before interpreting the physical properties of mucoproteins which have been treated with CsCl and/or guanidinium chloride.

| S-EPMC1168168 | biostudies-other

4-Bromo-anilinium perchlorate 18-crown-6 clathrate.

Project description:The reaction of 4-bromo-aniline, 18-crown-6, and perchloric acid in methanol yields the title compound, C(6)H(7)BrN(+)·ClO(4) (-)·C(12)H(24)O(6), in which the protonated -NH(3) (+) group forms three bifurcated N-H?O hydrogen bonds to the O atoms of the crown ether.

| S-EPMC3009328 | 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