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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

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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.

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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.

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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.

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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.

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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)°.

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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.

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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.

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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 π-π inter-actions [centroid-centroid distance between benzene rings = 3.5697 (16) Å].

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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.

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