Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Hydro-nium perchlorate-dibenzo-18-crown-6 (1/1): monoclinic polymorph.

ABSTRACT: The asymmetric unit of the title compound, H(3)O(+)·ClO(4) (-)·C(20)H(24)O(6), contains two mol-ecules/ions of each species. Both dibenzo-18-crown-6 mol-ecules have a complexed hydro-nium ion inside their cavity with O-H?O and O-H?(O,O) links between the two species. The associated perchlorate anions also accept O-H?O hydrogen bonds from the hydro-nium ion. Both crown ether mol-ecules are present in a butterfly conformation with approximate C(2v) symmetry and their cavities are closed by the benzene ring of a neighbouring mol-ecule. The packing is consolidated by C-H?O and C-H?? inter-actions.

SUBMITTER: Pojarova M

PROVIDER: S-EPMC3011457 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Hydro-nium perchlorate-dibenzo-18-crown-6 (1/1): monoclinic polymorph.

Pojarová Michaela M Fejfarová Karla K Makrlík Emanuel E

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

The asymmetric unit of the title compound, H(3)O(+)·ClO(4) (-)·C(20)H(24)O(6), contains two mol-ecules/ions of each species. Both dibenzo-18-crown-6 mol-ecules have a complexed hydro-nium ion inside their cavity with O-H⋯O and O-H⋯(O,O) links between the two species. The associated perchlorate anions also accept O-H⋯O hydrogen bonds from the hydro-nium ion. Both crown ether mol-ecules are present in a butterfly conformation with approximate C(2v) symmetry and their cavities are closed by the ben ...[more]

PMID: 21589614

Similar Datasets

Theobrominium perchlorate dibenzo-18-crown-6 3.25-hydrate.

Project description:The co-crystal, C7H9N4O2 (+)·ClO4 (-)·C20H24O6·3.25H2O, consists of theobrominium (3,7-di-methyl-2,6-dioxo-1H-purin-9-ium) cations, perchlorate anions and dibenzo-18-crown-6 and water mol-ecules. The crown ether is in a bent conformation, in which the planes of the aromatic rings subtend an angle of 63.7 (1)°. Inter-molecular O-H⋯O hydrogen bonding between the water mol-ecules and the O atoms of the cyclic ether delimit an empty space reminiscent of a hollow cage. The water mol-ecules are additionally linked to the cations by N-H⋯O hydrogen bonding. One of the positions of the water molecules is occupied only fractionally (25%) and is located outside this framework.

| S-EPMC3772464 | 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

Hydro-nium bis-(tri-fluoro-methane-sulfon-yl)amide-18-crown-6 (1/1).

Project description:The structure of the title compound, H3O+·C2F6NO4S2 -·C12H24O6 or [H3O+·C12H24O6][N(SO2CF3)2 -], which is an ionic liquid with a melting point of 341-343 K, has been determined at 113 K. The asymmetric unit consists of two crystallographically independent 18-crown-6 mol-ecules, two hydro-nium ions and two bis-(tri-fluoro-methane-sulfon-yl)amide anions; each 18-crown-6 mol-ecule complexes with a hydro-nium ion. In one 18-crown-6 mol-ecule, a part of the ring exhibits conformational disorder over two sets of sites with an occupancy ratio of 0.533 (13):0.467 (13). One hydro-nium ion is complexed with the ordered 18-crown-6 mol-ecule via O-H⋯O hydrogen bonds with H2OH⋯OC distances of 1.90 (6)-2.19 (7) Å, and the other hydro-nium ion with the disordered crown mol-ecule with distances of 1.85 (6)-2.36 (6) Å. The hydro-nium ions are also linked to the anions via O-H⋯F hydrogen bonds. The crystal studied was found to be a racemic twin with a component ratio of 0.55 (13):0.45 (13).

| S-EPMC9462190 | biostudies-literature

A monoclinic polymorph of cysteamine hydro-chloride.

Project description:THE TITLE COMPOUND (SYSTEMATIC NAME: 2-mercaptoethan-aminium chloride), C(2)H(8)NS(+)·Cl(-), the hydro-chloride salt of cysteamine, in contrast to the previously reported triclinic polymorph [Kim et al. (2002 ?). Polyhedron, 21, 225-228], crystallized in the monoclinic crystal system. In the crystal, the cysteaminium cations are linked to the chloride anions via one S-H?Cl and three N-H?Cl hydrogen bonds. Two-dimensional slab-like networks are formed, which are stacked in [100]. This arrangement is similar to that observed in the triclinic polymorph.

| S-EPMC2980242 | 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

2,4,5-Trichloro-anilinium perchlorate 18-crown-6 clathrate.

Project description:In the title compound, C(6)H(5)Cl(3)N(+)·ClO(4) (-)·C(12)H(24)O(6), the perchlorate anion is disordered over two orientations in a 0.666?(17):0.334?(17) ratio. The ammonium group of the organic cation inserts into the crown ether ring and forms three bifurcated N-H?(O,O) hydrogen bonds to generate a supra-molecular complex. The macrocycle has approximate D(3d) local symmetry.

| S-EPMC3295508 | biostudies-literature

Dimethyl-ammonium perchlorate 18-crown-6 monohydrate clathrate.

Project description:The reaction of dimethyl-amine, 18-crown-6, and perchloric acid in methanol yields the title compound, C(2)H(8)N(+)·ClO(4) (-)·C(12)H(24)O(6)·H(2)O. The dimethyl-ammonium cation and the water mol-ecule inter-act with the 18-crown-6 unit: N-H⋯O hydrogen bonds are formed between the ammonium NH(2) (+) group and four O atoms of the crown ether, while the water mol-ecule on the other side of 18-crown-6 ring forms O-H⋯O hydrogen bonds with two other O atoms of the crown ether. All conventional donors and acceptors in the cations are thus engaged in hydrogen bonding. The ClO(4) (-) anion is disordered over two sites, and occupancies for the disordered O atoms were fixed at 0.5. In the crystal, the cations and anions are arranged in alternating layers.

| S-EPMC3006918 | biostudies-literature

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

Project description:In the title compound, C(6)H(7)IN(+)·ClO(4) (-)·C(12)H(24)O(6), the proton-ated 4-iodo-anilinium cation inter-acts with the 18-crown-6 through three N-H⋯O hydrogen bonds, forming a rotator-stator-like structure. The cation, anion and 18-crown-6 mol-ecule all have crystallographically imposed mirror symmetry.

| S-EPMC3052035 | biostudies-literature

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

Project description:In the title compound, C(7)H(10)N(+)·ClO(4) (-)·C(12)H(24)O(6), the 4-methyl-anilinium cation inter-acts with an 18-crown-6 mol-ecule forming a rotator-stator-like structure through bifurcated N-H⋯(O,O) hydrogen bonds between the ammonium group of the cation and the O atoms of the crown ether mol-ecule. All three components of the structure possess mirror symmetry. The benzene ring is inclined to the mean plane of the crown ether molecule by 86.84 (8)°.

| S-EPMC3254523 | biostudies-literature

Benzyl-aminium perchlorate-18-crown-6 (1/1).

Project description:In the title compound, C(7)H(10)N(+)·ClO(4) (-)·C(20)H(24)O(6), the proton-ated benzyl-amine cation forms a rotator-stator complex with the 18-crown-6 (1,4,7,10,13,16-hexa-oxacyclo-octa-deca-ne) mol-ecule via N-H⋯O hydrogen bonds. The cations are associated via weak C-H⋯π inter-actions, forming chains parallel to [011], while the perclorate anions are located between these chains.

| S-EPMC3100026 | 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