Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Kulikov V

PROVIDER: S-EPMC3772464 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Kulikov Vladislav V Meyer Gerd G

Acta crystallographica. Section E, Structure reports online 20130608 Pt 7

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 additi ...[more]

PMID: 24046607

Similar Datasets

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

Project description: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.

| S-EPMC3011457 | 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

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

Dibenzo-18-crown-6-picric acid-water (1/2/3).

Project description:In the crown ether ring of the title compound, C(20)H(24)O(6)·2C(6)H(3)N(3)O(7)·3H(2)O, the O-C(H(2))-C(H(2))-O torsion angles indicate a gauche conformation of the ethyl-eneoxy units, while the C-O-C-C torsion angles indicate planarity of these segments; the dihedral angle between the two benzene rings is 44.53?(13)°. In both picric acid mol-ecules, one of the nitro groups is twisted away from the attached ring. The mol-ecules are linked into chains along the b axis via inter-molecular O-H?O hydrogen bonds. In addition, the crystal structure is stabilized by C-H?O hydrogen bonds and ?-? inter-actions [centroid-centroid distance between benzene rings = 3.5697?(16)?Å].

| S-EPMC2961663 | biostudies-literature

4-Ethyl-anilinium perchlorate-18-crown-6 (1/1).

Project description:The asymmetric unit of the title compound, C(8)H(12)N(+)·ClO(4) (-.)C(12)H(24)O(6), contains one half of the cationic [(C(2)H(5)-C(6)H(4)-NH(3))(18-crown-6)](+) moiety and one half of the ClO(4) (-) anion. Two O atoms of the crown ether, four C atoms and the N atom of the ethylanilinium unit and the Cl and two O atoms of the anion lie on a mirror plane. In the crystal structure, the -NH(3) (+) group lies in the 18-crown-6 ring, forming a supra-molecular rotator-stator-like structure linked by intra-molecular N-H⋯O hydrogen bonds. The six O atoms of the crown ether lie approximately in a plane, the mean deviation being 0.1771 (3) Å; the N atom lies approximately 0.855 (3) Å from the centroid of the crown ether ring.

| S-EPMC3007958 | 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