Synthesis of ω-Hydroxy Fatty Acid Alkyl Esters by Macrocyclic Lactones Alcoholysis Catalyzed by Homoleptic and Heteroleptic Zinc Aryloxides.

A series of zinc aryloxides, [Zn4(sal-Me)8]‧2.5(C7H8) (1), [Zn4(sal-Me)8]‧CH2Cl2 (2), [Zn4(µ3-OR)2(sal-R)6] (3) (for R = Me (0.51), Et (0.49)), [Zn4(µ3-OMe)4(sal-Me)4(HOMe)4] (4), [Zn(sal-Me)2(py)2]∙THF (5), {[Zn(sal-Me)2(tmbpy)]∙2(C6H5CH3)}n (6), [Zn2(sal-Me)2(THF)2Cl2]∙0.5(C6H5CH3) (7), and [Zn4(µ3-OMe)2(sal-Me)4Cl2] (8) (Hsal-Me = methyl salicylate, py = pyridine, tmbpy = 4,4'-trimethylenedipyridine) were obtained that have different nuclearities and central core topologies and contain ligands of different basicity and coordination abilities. Compounds 1-8 were synthesized in the reaction of Hsal-Me with ZnEt2 in the presence or absence of additional MeOH or N-donor ligands (py, tmbpy), as well as in the reaction of ZnCl2 and Hsal-Me with different amounts of NaOMe in a mixture of THF/MeOH. The catalytic activity of 1-8 was tested in the syntheses of ω-hydroxy fatty acid methyl esters by alcoholysis of pentadecanolide (PDL) and hexadecanolide (HDL). Compound 7 exhibited the highest catalytic activity in both reactions. Based on the crystal structure of 7, adding ZnCl2 to zinc aryloxides 1-6 and 8 was used as a novel approach to form enhanced-activity molecular adducts for macrolactones alcoholysis.

Effects of Electron-Withdrawing Strengths of the Substituents on the Properties of 4-(Carbazolyl-R-benzoyl)-5-CF3-1H-1,2,3-triazole Derivatives as Blue Emitters for Doping-Free Electroluminescence Devices.

The synthesis of four 4-(carbazolyl-R-benzoyl)-5-CF3-1H-1,2,3-triazoles with extra groups ((3-methyl)-phenyl-, 4-fluorophenyl-, quinolinyl-, or (3-trifluoromethyl)-phenyl-) in the acceptor fragment has been reported. The effects of substituents with different electron-withdrawing strengths on the thermal, electrochemical, photophysical, and electroluminescence properties of the synthesized compounds are discussed. The results of X-ray analyses and density functional theory (DFT) calculations support unusual molecular packing and electronic properties. The compounds are capable of glass formation with glass transition temperatures ranging from 54-84 °C. Ionization potentials of the compounds are in the range of 5.98-6.22 eV and electron affinities range from 3.09 to 3.35 eV. Under ultraviolet excitation, the neat films of the compounds exhibit blue emission with photoluminescence quantum yields ranging from 18 to 27%. The films of selected compounds are used for the preparation of host-free light-emitting layers of organic light-emitting diodes with very simple device structures and an external quantum efficiency of 4.6%.

Solid state structures and solution behaviour of tetranuclear lanthanide(III) carbonate-bridged coordination compounds of chiral 3 + 3 amine macrocycle.

The linking of two dinuclear macrocyclic units of large triphenolic hexaazamine by two carbonate anions results in the formation of dimeric tetranuclear Sm(III), Eu(III) and Gd(III) complexes. These complexes were initially obtained serendipitously by fixation of atmospheric carbon dioxide and subsequently obtained in a rational way by the application of carbonate salts. The X-ray crystal structures of these isomorphic complexes show highly folded conformation of the macrocycle. This type of conformation is also confirmed by 2D NMR spectra of the Sm(III) complex. The ESI-MS and NMR spectra reveal also that these carbonate complexes exist in solution in two different forms that are in a concentration-dependent dynamic equilibrium.

Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta) and its heterometallic π,σ-complex [Cu2FeCl2(Pesta)4][FeCl4].

Copper(I) π-coordination compounds with allyl derivatives of azoles are an interesting subject of current research, but CuI π-complexes with other transition-metal ions incorporated in the structure have been virtually uninvestigated. The present work is directed toward the synthesis and structural characterization of the novel heterometallic CuI/FeII π-complex di-µ2-chlorido-1:2κ2Cl;2:3κ2Cl-tetrakis[µ2-5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2κ2N4:N3;1(η2),κN4:2κN3;2:3κ2N3:N4;2κN3:3(η2),κN4-dicopper(I)iron(II) tetrachloridoferrate(II), [Cu2FeCl2(C5H7N3S2)4][FeCl4] (1). The structure of the 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta, C5H7N3S2) ligand is also presented. The cationic substructure in 1 consists of one FeII and two CuI ions bridged by two chloride ions along with two σ,σ- and two π,σ-coordinated ligands, whereas the anionic part is built of isolated tetrahedral [FeCl4]2- ions. π-Coordination of the Pesta allyl group to the CuI ions prevents agglomeration of the inorganic Cu-Cl-Fe-Cl-Cu part into infinate chains. An energy framework computational analysis was performed for Pesta.

Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound.

The novel π-coordination compound [CuI(m-dmphast)NO3], where m-dmphast = 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole, is characterized using single-crystal X-ray diffraction and crystallizes in a noncentrosymmetric space group. Additionally, for the first time in this group of materials, the streaks of X-ray diffuse scattering in the reciprocal space sections were observed and described. This gave the possibility for a deeper insight into the local structure of the title compound. The conjecture about the origin of diffuse scattering was derived from average structure solution. It was then confirmed using the local structure modelling. The extended [Cu(m-dmphast)NO3]∞ chains, connected by weak interactions, produce layers which can exist in two enantiomeric forms, one of which predominates.

Crystal structures and phase transitions of imidazolium hypodiphosphates.

Two imidazolium hypodiphosphates, (C3H5N2)(H3P2O6) (I) and (C3H5N2)2(H2P2O6) (II), have been synthesized and structurally characterized. In both metal-free organic-inorganic hybrids (I) and (II), the hypodiphosphate mono- and dianions, (H3P2O6)- and (H2P2O6)2-, form hydrogen-bonded frameworks of different types, to which the organic cations are linked via N-H...O and C-H...O hydrogen bonds. The purity of the compounds was confirmed by powder X-ray diffraction. Differential scanning calorimetry of compound (I) revealed two structural phase transitions: continuous at 311.8 K [cooling/heating; from high-temperature phase (HTP) to room-temperature phase (RTP)] and a discontinuous one at 287.9/289.2 K [RTP → low-temperature phase (LTP)]. Compound (I) is characterized in a wide temperature range by single-crystal and powder X-ray diffraction methods. Crystal structures of high- and low-temperature phases are determined, which show orthorhombic (HTP, Pnna, No. 52) → monoclinic (LTP, P21/n11, No. 14, a-axis doubled) structural change on cooling with an intermediate incommensurately modulated phase (RTP). Dynamic properties of polycrystalline (I) were studied by means of dielectric spectroscopy. The dielectric behaviour is explained by the motion of imidazolium cations.

The dehydration process in the DL-phenylglycinium trifluoromethanesulfonate monohydrate crystal revealed by XRD, vibrational and DSC studies.

Thermal analysis, X-ray diffraction and temperature-dependent IR spectroscopy were used to study the dehydration process of crystalline DL-phenylglycinium trifluoromethanesulfonate monohydrate (PGTFH), C8H10NO2+·CF3SO3-·H2O. PGTFH dehydrates in one step centred at 353 K and crystallizes in the monoclinic space group C2/c, whereas the anhydrous compound (PGTF) crystallizes in the triclinic space group P-1. The dehydration process in PGTFH is preceded by a weakening of both the noncovalent aromatic-aromatic interactions and the packing contacts. This process is accompanied by the breakage of medium-strength O-H...O hydrogen bonds between ions inside layers and a reorganization of the ions within the layers. This reorganization results in the formation of two different ion pairs (DL-phenylglycinium trifluoromethanesulfonate) and the formation of a new hydrogen-bond network. The dehydration process does not destroy the nature of the crystal structure. Both crystals, i.e. hydrated and anhydrous, have a layered structure, although the layers of each crystal are arranged somewhat differently.

The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C5H7N2)[FeIII(H2O)4(SO4)2].

The organic-inorganic hybrid compound 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C5H7N2)[FeIII(H2O)4(SO4)2] (4apFeS), was obtained by slow evaporation of the solvent at room temperature and characterized by single-crystal X-ray diffraction in the temperature range from 290 to 80 K. Differential scanning calorimetry revealed that the title compound undergoes a sequence of three reversible phase transitions, which has been verified by variable-temperature X-ray diffraction analysis during cooling-heating cycles over the temperature ranges 290-100-290 K. In the room-temperature phase (I), space group C2/c, oxygen atoms from the closest Fe-atom environment (octahedral) were disordered over two equivalent positions around a twofold axis. Two intermediate phases (II), (III) were solved and refined as incommensurately modulated structures, employing the superspace formalism applied to single-crystal X-ray diffraction data. Both structures can be described in the (3+1)-dimensional monoclinic X2/c(α,0,γ)0s superspace group (where X is ½, ½, 0, ½) with modulation wavevectors q = (0.2943, 0, 0.5640) and q = (0.3366, 0, 0.5544) for phases (II) and (III), respectively. The completely ordered low-temperature phase (IV) was refined with the twinning model in the triclinic P{\overline 1} space group, revealing the existence of two domains. The dynamics of the disordered anionic substructure in the 4apFeS crystal seems to play an essential role in the phase transition mechanisms. The discrete organic moieties were found to be fully ordered even at room temperature.

Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate.

The novel polar material 2-amino-3-nitropyridinium hydrogen sulfate, C5H6N3O2(HSO4) (abbreviated as 2A3NP-HS), was obtained and structurally characterized by means of single-crystal X-ray diffraction. At room temperature, 2A3NP-HS crystallizes as a non-centrosymmetric disordered phase (I) in the orthorhombic Pna21 space group. On cooling below 298 K, 2A3NP-HS undergoes a reversible phase transition to phase (II) with the monoclinic non-centrosymmetric P21 space group. This transition might be classified as an `order-disorder' type. The structural details in both phases are analysed. Additionally, for phase (I), in the 304-365 K temperature range, diffuse scattering was found to be present in the form of elongated streaks parallel to the a* direction. This can be unravelled when implementing a short-range order affecting anionic cationic ribbons occurring in the structure, with correlations acting both in the a-direction and in the bc-plane. The results of Monte Carlo simulations, adapting a two-dimensional Ising-type model, reveal the formation of domains, which are b-elongated and thin along a. Locally, the stacking of the ribbons in the domains reflects the ordered arrangement observed in the low-temperature monoclinic phase (II).

Synthesis and Structure of [Cu(Hapn)]NO3]NO3, [Cu(Hapn)(H2O)2]SiF6, [Cu(Hapn)(H2O)BF4]BF4 · H2O and [Cu(Hapn)(NH2SO3)2] π-complexes (apn = 3-(prop-2-en-1-ylamino)propanenitrile).

Four copper(I) π-complexes: [Cu(Hapn)NO3]NO3 (1), [Cu(Hapn)(H2O)2]SiF6 (2), [Cu(Hapn)(H2O)BF4]BF4·H2O (3) and [Cu(Hapn)(NH2SO3)2] (4) were prepared using alternating-current electrochemical technique, starting from alcohol solutions of 3-(prop-2-en-1-ylamino)propanenitrile (apn) titrated with appropriate acid and copper(II) salts (Cu(NO3)2 · 3H2O, CuSiF6 · 4H2O, Cu(BF4)2 · 6H2O or Cu(NH2SO3)2 · xH2O, respectively). Obtained compounds were characterized by single-crystal X-ray diffraction and partially by IR spectroscopy. In the structures of complexes 1, 2 and 4 Cu(I) cation possesses a tetrahedral environment formed by the C=C bond of one organic cation Hapn, the N atom of cyano group from another Hapn moiety, and two O atoms (from NO3- anions in 1, from H2O molecules in 2) or N atoms (NH2SO3- anions in 4). In compound 3 strongly pronounced trigonal-pyramidal coordination environment of Cu(I) is formed by a mid-point of C=C-bond of one Hapn cation, nitrogen atom (of cyano group) of another Hapn unit, O atom of H2O molecule in the basal plane, and F atom of BF4- anion at the apical position.

Ligand-forced dimerization of copper(I)-olefin complexes bearing a 1,3,4-thiadiazole core.

As an important class of heterocyclic compounds, 1,3,4-thiadiazoles have a broad range of potential applications in medicine, agriculture and materials chemistry, and were found to be excellent precursors for the crystal engineering of organometallic materials. The coordinating behaviour of allyl derivatives of 1,3,4-thiadiazoles with respect to transition metal ions has been little studied. Five new crystalline copper(I) π-complexes have been obtained by means of an alternating current electrochemical technique and have been characterized by single-crystal X-ray diffraction and IR spectroscopy. The compounds are bis[µ-5-methyl-N-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine]bis[nitratocopper(I)], [Cu2(NO3)2(C6H9N3S)2], (1), bis[µ-5-methyl-N-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine]bis[(tetrafluoroborato)copper(I)], [Cu2(BF4)2(C6H9N3S)2], (2), µ-aqua-bis{µ-5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine}bis[nitratocopper(I)], [Cu2(NO3)2(C5H7N3S2)2(H2O)], (3), µ-aqua-(hexafluorosilicato)bis{µ-5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine}dicopper(I)-acetonitrile-water (2/1/4), [Cu2(SiF6)(C5H7N3S2)2(H2O)]·0.5CH3CN·2H2O, (4), and µ-benzenesulfonato-bis{µ-5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine}dicopper(I) benzenesulfonate-methanol-water (1/1/1), [Cu2(C6H5O3S)(C5H7N3S2)2](C6H5O3S)·CH3OH·H2O, (5). The structure of the ligand 5-methyl-N-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine (Mepeta), C6H9N3S, was also structurally characterized. Both Mepeta and 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (Pesta) (denoted L) reveal a strong tendency to form dimeric {Cu2L2}2+ fragments, being attached to the metal atom in a chelating-bridging mode via two thiadiazole N atoms and an allylic C=C bond. Flexibility of the {Cu2(Pesta)2}2+ unit allows the CuI atom site to be split into two positions with different metal-coordination environments, thus enabling the competitive participation of different molecules in bonding to the metal centre. The Pesta ligand in (4) allows the CuI atom to vary between water O-atom and hexafluorosilicate F-atom coordination, resulting in the rare case of a direct CuI...FSiF52- interaction. Extensive three-dimensional hydrogen-bonding patterns are formed in the reported crystal structures. Complex (5) should be considered as the first known example of a CuI(C6H5SO3) coordination compound. To determine the hydrogen-bond interactions in the structures of (1) and (2), a Hirshfeld surface analysis has been performed.

Synthesis and characterization of four organic-inorganic salts: sulfates of 2-aminopyridinium derivatives.

Hybrid materials, fabricated by the combination of inorganic and organic components, have potential applications in chemistry and are endowed with the advantages of both building elements. There are several types of intermolecular interactions present in these hybrid compounds, including electrostatic forces, π-π stacking and hydrogen-bonding interactions, the latter playing an important role in the construction of three-dimensional architectures and stabilizing supramolecular crystal structures. Analysis of the intermolecular interactions and their influence on packing modes therefore requires focused scientific attention. Four new organic-inorganic salts, namely 2-amino-4-methyl-3-nitropyridinium hydrogen sulfate, C6H8N3O2+·HSO4-, bis(2-amino-4-methyl-3-nitropyridinium) sulfate, 2C6H8N3O2+·SO42-, 2-amino-3-methylpyridinium hydrogen sulfate, C6H9N2+·HSO4-, and bis(2-amino-3-methylpyridinium) sulfate monohydrate, 2C6H9N2+·SO42-·H2O, have been synthesized and characterized by X-ray diffraction. The crystal structures are stabilized by intra- and intermolecular hydrogen bonds, as well as by weak π-π stacking and lp-π (lp is lone pair) interactions. Hirshfeld surface analysis was employed in order to study intermolecular interactions.

Synthesis, structure and characterization of five new organically templated metal sulfates with 2-aminopyridinium.

The chemistry of organically templated metal sulfates has attracted interest from the materials science community and the development of synthetic strategies for the preparation of organic-inorganic hybrid materials with novel structures and special properties is of current interest. Sulfur-oxygen-metal linkages provide the possibility of using sulfate tetrahedra as building units to form new solid-state materials. A series of novel organically templated metal sulfates of 2-aminopyridinium (2ap) with aluminium(III), cobalt(II), magnesium(II), nickel(II) and zinc(II) were obtained from the respective aqueous solutions and studied by single-crystal X-ray diffraction. The compounds crystallize in centrosymmetric triclinic unit cells in three structure types: type 1 for 2-aminopyridinium hexaaquaaluminium(III) bis(sulfate) tetrahydrate, (C5H7N2)[Al(H2O)6](SO4)2·4H2O, (I); type 2 for bis(2-aminopyridinium) tris[hexaaquacobalt(II)] tetrakis(sulfate) dihydrate, (C5H7N2)2[Co(H2O)6]3(SO4)4·2H2O, (II), and bis(2-aminopyridinium) tris[hexaaquamagnesium(II)] tetrakis(sulfate) dihydrate, (C5H7N2)2[Mg(H2O)6]3(SO4)4·2H2O, (III); and type 3 for bis(2-aminopyridinium) hexaaquanickel(II) bis(sulfate), (C5H7N2)2[Ni(H2O)6](SO4)2, (IV), and bis(2-aminopyridinium) hexaaquazinc(II) bis(sulfate), (C5H7N2)2[Zn(H2O)6](SO4)2, (V). The templating role of the 2ap cation in all of the reported crystalline substances is governed by the formation of characteristic charge-assisted hydrogen-bonded pairs with sulfate anions and the presence of π-π interactions between the cations. Additionally, both coordinated and uncoordinated water molecules are involved in hydrogen-bond formation. As a consequence, extensive three-dimensional hydrogen-bonding patterns are formed in the reported crystal structures.

Physical and Structural Characterization of Imidazolium-Based Organic-Inorganic Hybrid: (C3N2H5)2[CoCl4].

(C3N2H5)2[CoCl4] (ICC) was characterized in a wide temperature range by the single-crystal X-ray diffraction method. Differential scanning calorimetry revealed two structural phase transitions: continuous at 245.5 K (from phase I to II) and a discontinuous one at 234/237 K (cooling/heating) (II → III). ICC adopts monoclinic space groups C2/c and P21/c in phase (I) and (III), respectively. The intermediate phase (II) appears to be incommensurately modulated. Dynamic properties of polycrystalline ICC were studied by means of dielectric spectroscopy and proton magnetic resonance ((1)H NMR). The presence of a low frequency dielectric relaxation process in phase III reflects libration motion of the imidazolium cations. The temperature dependence of the (1)H spin-lattice relaxation time indicated two motional processes with similar activation energies that are by about an order of magnitude smaller than the activation energy obtained from dielectric studies. There are no abrupt changes in the (1)H relaxation time at the phase transitions indicating that the dynamics of the imidazolium rings gradually varies with temperature; that is, it does not change suddenly at the phase transition. Negative values of the Weiss constant and the intermolecular exchange parameter were obtained, confirming the presence of a weak antiferromagnetic interaction between the nearest cobalt centers. Moreover, the magnitude of zero field splitting was determined. The AC susceptibility measurements show that a slow magnetic relaxation is induced by small external magnetic field.

Crystal structure of an organic-inorganic hybrid compound based on morpholinium cations and a ß-type Anderson polyanion.

A new organic-inorganic hybrid compound, penta-morpholinium hexa-hydrogen hexa-molybdoferrate(III) sulfate 3.5-hydrate, (C4H10NO)5[Fe(III)(OH)6Mo6O18](SO4)·3.5H2O, was obtained from an aqueous solution. The polyoxidomolybdate (POM) anion is of the Anderson ß-type with a central Fe(III) ion. Three of five crystallographically independent morpholinium cations are disordered over two sets of sites. An intricate network of inter-molecular N-H⋯O and O-H⋯O inter-actions between cations, POMs, sulfate anions and non-coordinating water mol-ecules creates a three-dimensional network structure.

Crystal structure of new organically templated copper sulfate with 2-amino-pyridinium.

The title compound, (C5H7N2)2[Cu(H2O)6](SO4)2·4H2O [systematic name: bis(2-aminopyridinium) hexaaquacopper(II) bis(sulfate) tetrahydrate], comprises axially elongated hexa-aqua-coordinated octa-hedral Cu(II) ions located on an inversion centre, non-coordinating sulfate anions, 2-amino-pyridinium cations and lattice water mol-ecules. The crystal structure is built of successive inorganic and organic layers extending parallel to (001) that are connected by an extensive three-dimensional hydrogen-bonded network of the type O-H⋯O and N-H⋯O, as well as π-π inter-actions [centroid-centroid distance 3.4140 (14) Å, offset 0.277 Å].

Crystal structure of O-isopropyl [bis-(tri-methyl-sil-yl)amino](tert-butyl-amino)-phosphino-thio-ate.

[Bis(tri-methyl-sil-yl)amino](tert-butyl-imino)-thio-phospho-rane reacts in benzene with isopropyl alcohol via 1,2-addition of an (i) PrO-H bond across the P=N bond, resulting in the title compound, C13H35N2OPSSi2. In the mol-ecule, the P atom possesses a distorted tetra-hedral environment involving two N atoms from (Me3Si)2N- and (t) BuNH- groups, one O atom from an (i) PrO group and one S atom, therefore the mol-ecule has a stereocenter on the P atom but crystal symmetry leads to a racemate. In the crystal, a pair of enanti-omers form a centrosymmetric dimer via a pair of N-H⋯S hydrogen bonds.

Crystal structure of tris-(piperidinium) hydrogen sulfate sulfate.

In the title molecular salt, 3C5H12N(+)·HSO4 (-)·SO4 (2-), each cation adopts a chair conformation. In the crystal, the hydrogen sulfate ion is connected to the sulfate ion by a strong O-H⋯O hydrogen bond. The packing also features a number of N-H⋯O hydrogen bonds, which lead to a three-dimensional network structure. The hydrogen sulfate anion accepts four hydrogen bonds from two cations, whereas the sulfate ion, as an acceptor, binds to five separate piperidinium cations, forming seven hydrogen bonds.

Electron density distribution in tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O.

Tetralithium hypodiphosphate hexahydrate, Li4P2O6·6H2O, forms a highly symmetrical crystal structure, where hypodiphosphate anions have \bar 3m (D3d) symmetry. Analysis of the charge distribution (experimental and theoretically calculated) shows that the charges of the P atoms are lower than in phosphates and phosphonates, whereas the O charges are similar. Values of both ρc and ∇(2)ρc suggest that the P-P bond is a weak covalent one, while the P-O one is polarized covalent, with topological parameters similar to those of P-O bonds in phosphates or phosphonates. Theoretical calculations show that the hypodiphosphate anion is relatively insensitive to its coordination environment; this is brought about by the vicinity of cationic P atoms. The localization and delocalization indices have been computed and discussed.

5-Iodo-3-phenyl-2,1-benzoxazole.

The title compound, C13H8INO, was prepared by a condensation reaction of 4-nitro-benzene with phenyl-acetonitrile in NaOH-ethanol solution. There are two independent mol-ecules in the asymmetric unit, in which the dihedral angles between the benzene ring and the benzoisoxazole unit are 4.2 (3) and 4.1 (3)°. The crystal packing is governed by C-H⋯N, C-I⋯π and C-I⋯O inter-actions.