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Dibenzo-18-crown-6.

ABSTRACT: 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.

SUBMITTER: de Lima GM

PROVIDER: S-EPMC2959367 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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Dibenzo-18-crown-6.

de Lima Geraldo M GM Wardell James L JL Harrison William T A WT

Acta crystallographica. Section E, Structure reports online 20080924 Pt 10

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. ...[more]

PMID: 21201199

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-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

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

Evaluation of Performance of Functionalized Amberlite XAD7 with Dibenzo-18-Crown Ether-6 for Palladium Recovery.

Project description:Due to the increased demand for palladium, as well due to its reduced availability in nature, its recovery from diluted waste solutions becomes a necessity, and perhaps an emergency. As a result of economic and technological development, new materials with improved adsorbent properties that are more efficient for metallic ions' recovery were synthesized and introduced to market. The goal of this study was to obtain a new adsorbent material by functionalizing through impregnation a commercial polymeric support that was both inexpensive and environmentally friendly (Amberlite XAD7) with crown ether (di-benzo-18-crown-6-DB18C6). Crown ethers are known for their ability to form complexes within metallic ions, by including them inside of the ring, regardless of its atomic size. Adsorbent material was prepared by impregnation using the solvent-impregnated resin method (SIR). To highlight the presence of crown ether on the resin surface, a new synthesized material was characterized by scanning electron microscopy (SEM), elemental analysis X-ray energy dispersive spectroscopy (EDX) and Fourier transform infrared spectroscopy (FT-IR). The specific surface of the adsorbent material was also determined by the Brunauer-Emmett-Teller (BET) method. Adsorbent performances of the prepared material were highlighted by kinetic, thermodynamic and equilibrium studies and a possible mechanism was also proposed. The influence of specific parameters for the adsorption process (contact time, temperature, Pd(II) initial concentration) on the maximum adsorption capacity was pursued.

| S-EPMC7924212 | biostudies-literature

Synthesis and Characterization of Macrocyclic Polyether N,N'-Diallyl-7,16-diaza-1,4,10,13-tetraoxa-dibenzo-18-crown-6.

Project description:In this study an efficient and direct production procedure for a macrocyclic polyether N,N'-diallyl-7,16-diaza-1,4,10,13-tetraoxa-dibenzo-18-crown-6 from the reaction of catechol and N,N-bis(2-chloroethyl)prop-2-en-1-amine in n-butanol in the presence of a strong base is reported. The synthesis involves a two-step addition of sodium hydroxide to enhance the cyclization process, and at the end of the reaction, the reaction mixture is neutralized and the solvent replaced with water in-situ through distillation to afford a relatively pure precipitate that is easily recrystallized from acetone. The yield of the macrocycle was 36%-45% and could be scaled-up to one-mole quantities. The structure and purity of this compound was verified on the basis of elemental analysis, IR, UV-Vis, ¹H-, (13)C-NMR, 2D-NMR, mass spectroscopy, and thermal analysis. The white crystalline compound has a sharp melting point of 124 °C and a crystallization temperature of 81.4 °C determined by differential scanning calorimetry. Our motivation behind the synthesis of the bibracchial lariat azacrown polyether ligand was to examine its possible applications in ion-selective polymer-supported materials.

| S-EPMC6274274 | biostudies-literature

A dimer of bis-(N-heterocyclic carbene)rhodium(I) centres spanned by a dibenzo-18-crown-6 bridge from synchrotron radiation.

Project description:The compound (?-3,3',3'',3'''-{[2,5,8,15,18,21-hexa-oxatricyclo-[20.4.0.0(9,14)]hexa-cosa-1(22),9,11,13,23,25-hexa-ene-11,12,24,25-tetra-yl]tetra-kis-(methyl-ene)}tetra-kis-(1-methyl-1H-imidazol-2-yl))bis-[(?(4)-cyclo-octa-1,4-diene)rhodium(I)] bis-(hexa-fluoridophosphate) acetonitrile sesquisolvate dihydrate, [Rh2(C8H12)2(C40H42N8O6)](PF6)2·1.5CH3CN·2H2O, crystallized from acetonitrile under an atmosphere of diethyl ether. In the crystal structure, the complex cation exhibits two square-planar Rh(I) centres, each bound by a cyclo-octa-diene (COD) ligand and by two adjacent imidazolyl-idene N-heterocyclic carbene (NHC) donors from the same phen-oxy ring of the {[dibenzo-18-crown-6-11,12,24,25-tetra-yl]tetra-kis-(methyl-ene)}tetra-kis-(1-methyl-1H-imidazol-2-yl) (L) ligand. The dibenzo-crown ether bridge of L spans the Rh centres and forms hydrogen bonds with water mol-ecules. One water mol-ecule with half occupancy bridges adjacent macrocycles in the lattice. Another water with full occupancy forms weak hydrogen bonds to the crown ether O atoms and is, in turn, part hydrogen bonded by a lattice water with half occupancy. The latter water is within hydrogen-bonding distance of a fourth water also with partial occupancy. The result of these inter-actions is the formation of a layer in the ab plane. Two PF6(-) ions, one of which is twofold disordered, and one ordered and one twofold disordered (with 0.5 occupancy) lattice acetonitrile mol-ecules complete the crystal structure.

| S-EPMC3588264 | biostudies-literature

Binding selectivity of dibenzo-18-crown-6 for alkali metal cations in aqueous solution: A density functional theory study using a continuum solvation model.

Project description:BackgroundDibenzo-18-crown-6 (DB18C6) exhibits the binding selectivity for alkali metal cations in solution phase. In this study, we investigate the main forces that determine the binding selectivity of DB18C6 for the metal cations in aqueous solution using the density functional theory (DFT) and the conductor-like polarizable continuum model (CPCM).ResultsThe bond dissociation free energies (BDFE) of DB18C6 complexes with alkali metal cations (M+-DB18C6, M = Li, Na, K, Rb, and Cs) in aqueous solution are calculated at the B3LYP/6-311++G(d,p)//B3LYP/6-31 + G(d) level using the CPCM. It is found that the theoretical BDFE is the largest for K+-DB18C6 and decreases as the size of the metal cation gets larger or smaller than that of K+, which agrees well with previous experimental results.ConclusionThe solvation energy of M+-DB18C6 in aqueous solution plays a key role in determining the binding selectivity of DB18C6. In particular, the non-electrostatic dispersion interaction between the solute and solvent, which depends strongly on the complex structure, is largely responsible for the different solvation energies of M+-DB18C6. This study shows that the implicit solvation model like the CPCM works reasonably well in predicting the binding selectivity of DB18C6 in aqueous solution.

| S-EPMC3464923 | 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

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

Project description: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.

| S-EPMC3344600 | biostudies-literature

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

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