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Catalytic hydrogenation of β-himachalene, the main constituent of Atlas cedar’s essential oil, led to the formation of β-8,9-dihydrohimachalene (2,6,6,9-tetramethylbicyclo[5.4.0]undeca-1-ene). This latter when treated with palladium(II) chloride gives neutral bis(chloro)-bridged cyclopalladated dimers, [Pd2C12(C15H25)2] (di-μ-chloro-bis{[(1,2,15-η)-2,6,6,9-tetramethylbicyclo[5.4.0]undeca-1-ene]palladium), with a high regio- and stereoselectivity, which is stable under air and moisture. Its reaction with triphenylphosphine provided a monomer (π-allyl-β-8,9-dihydrohimachalene) palladium(triphenylphosphine) complex. Both complexes were characterized by 1H and 13C NMR spectroscopy and single crystal X-ray diffraction. DFT calculations were conducted on both compounds in order to predict their optimized structures, the frontier molecular orbitals and the global reactivity descriptors. A good correlation of bond lengths and angles with the experimental data was found at the B3LYP/6-31 +G(d,p) basis set. Moreover, Hirshfeld surface (HS) and 2D fingerprint analyses revealed an intermolecular hydrogen bond of 2.56 Å for the monomer palladium complex, which is close to the experimental value, along with an intramolecular close contact dominated by H-H interactions in both compounds.

The orthophosphate BaNi2Fe(PO4)3 has been synthesized by a solid-state reaction route and characterized by single-crystal X-ray diffraction and energy-dispersive X-ray spectroscopy. The crystal structure comprises (100) sheets made up of [Ni2O10] dimers that are linked to two PO4 tetrahedra via common edges and vertices and of linear infinite [010] chains of corner-sharing [FeO6] octahedra and [PO4] tetrahedra. The linkage of the sheets and chains into a framework is accomplished through common vertices of PO4 tetrahedra and [FeO6] octahedra. The framework is perforated by channels in which positionally disordered Ba2+ cations are located.

In this study, a new bi-nuclear nickel complex [Ni2HL2(EtOH)2](Cl)(EtOH) of a Schiff base ligand, 2-[3-[2-hydroxybenzylideneamino]propyliminomethyl]phenol, was synthesized and characterized using UV/Vis, IR, HRMS, and TGA/DTA analysis. The molecular structure of the obtained complex was corroborated by the single crystal X-ray diffraction technique. It was found in the complex that two molecules of the ligand coordinate with two nickel atoms through azomethine-N and phenoxy-O, resulting in 6-coordinate distorted octahedral geometry, in which two ethanol molecules occupy the axial positions. The dielectric and electrical properties of the obtained samples were studied by impedance spectroscopy at different frequencies (from 1 Hz to 1 MHz) in the temperature range 298–343 K. It is found that the electrical conductivity of the Ni(II) complex is lower than that of the free ligand H2L, suggesting that the complexation traps the charge carriers contained in the ligand.

Single crystals of β-KCoFe(PO4)2, potassium cobalt(II) iron(III) bis(orthophosphate), were grown from the melt under atmospheric conditions. This phosphate crystallizes isotypically with KZnFe(PO4)2 in space group C2/c, adopting a zeolite-ABW type of structure. The structure of the present phosphate is distinguished by an occupational disorder of the two transition-metal sites with ratios Fe:Co of 0.5725:0.4275 for the first and 0.4275:0.5725 for the second site. In the crystal structure, PO4 and (Co,Fe)O4 tetrahedra are linked through vertices to form elliptical rings with the sequence DDDDUUUU of up (U) and down (D) pointing vertices. Each eight-membered ring is surrounded by four other rings of the same type, delimiting interstices with rectangular shape. This arrangement leads to the formation of [(Co/Fe)(PO4)]− ∞ sheets parallel to (001). Stacking of the sheets into a three-dimensional framework results in the formation of two types of channels. The first one is occupied by potassium cations, whereas the second one remains vacant. Calculations of bond-valence sums and charge distribution were used to confirm the structure model.

A series of novel 2-iminothiazolidin-4-one analogs have been synthesized from limonaketone, and structurally characterized by HR-MS

X-ray characterization, thermal behavior, and vibrational studies have been performed on NH3(CH2)3NH3SiF6, which crystallized in the P21/c (Z = 4) monoclinic system. The V/Z ratio variation (unit cell volume/ motifs number per cell) versus the CH2 groups’ number is discussed for H3N(CH2)nNH3SiF6salts (n = 2, 3, 4, 6). The DSC measurements (heating/cooling) recorded in the 35-245°C temperature domain showed the NH3(CH2)3NH3SiF6 decomposition above 30 °C, which is checked and analyzed by TGA-dTGA techniques. The vibrational spectra interpretation is developed based on theoretical group analyses considering the +NH3(CH2)3NH3+ cations and the SiF62-anions in the C1(4) and Ci(2) symmetry sites, respectively. The SiF62-degenerated modes splitting is explained by the site effect, resulting in symmetry lowering from Oh to Ci in the crystal. The Infrared spectrum analysis at lower N-H and C-H frequencies region showed the presence of medium to strong N-HF hydrogen bonding in the title compound.

Chemical preparation, X-ray diffraction data collection on a single crystal and IR spectroscopy studies of the monophosphate (C7H4NH3OOH)H2PO4, meta-carboxyphenyl ammonium dihydrogenophosphate crys...

International audience; The condensation of dehydroacetic acid and 4-hydroxy-6-methylpyran-2-one with primary diamine derivatives such as hydrazine, 1,2- diaminoethane and 1,6-diaminohexane yielded bispyrone and bispyridone derivatives has been reported. The condensation of 4-hydroxy- 6-methylpyran-2-one with hydrazine in acetonitrile generated another bispyrazole product but in n-butanol, this reaction afforded the bispyridones. The structures of the synthesized bispyrazoles were examined by spectroscopy and X-ray diffraction analysis, while those of bispyridones were established by spectroscopy data (NMR, mass). Some new complexes were also synthesized in order to show the behaviour of ligands with suitable crystals for X-ray analysis. © 2021 Chemical Publishing Co.. All rights reserved.

Single crystals of β-KCoFe(PO

New phosphate based on manganese, chromium, and sodium, with alluaudite-like structure, namely Na2Mn2Cr(PO4)3, was synthesized by solid-state reaction and characterized by X-ray diffraction, infrared spectroscopy, and scanning electron microscopy. The magnetic properties were evaluated as well. The Rietveld method was applied to refine the structure of the obtained compound. The prepared powder was used as a modifier of carbon paste electrode to investigate the sensing of lead ions in aqueous solution by means of square wave voltammetry. The impact of electrochemical and chemical parameters on the current intensity was optimized. Under optimized conditions, the prepared electrode had a detection limit of 0.25 µM. Due to its good detection performance, the proposed sensor was applied to determine lead ions in real wastewater matrices.

Single crystals of the new compound, NaMn2V3O10, were grown by conventional solid-state reaction. The crystal structure of the synthesized sample was determined using single-crystal X-ray diffraction data. NaMn2V3O10 crystallizes in the triclinic system with space group P$$\stackrel{-}{1}$$ and cell parameters a = 6.854 (2) A, b = 6.877 (2) A, c = 9.716 (2) A, α = 100.604 (1)°, β = 104.169 (1)°, and γ = 101.390 (1)°. The structure of this vanadate built up from the connection of V3O10 groups and MnO6 octahedra via corners leading to an open three-dimensional framework delimiting tunnels along [001] direction, where the Na+ cations are localized. The powder of NaMn2V3O10 was prepared by Pechini method. The magnetic measurement has been evidenced by Curie–Weiss behavior above 4.5 K with θ = − 25.46 K demonstrating the occurrence of predominant antiferromagnetic interactions between Mn2+ cations.

The new compound, BaCo2Fe(PO4)3, has been synthesized by solid state reaction. The analysis by X-ray diffraction technique showed that it crystallizes in the orthorhombic system with the space group Imma. The structure is closely linked to that of α-CrPO4 type structure. In this structure, two oxygen atoms (O1, O2) are in general position and the others in special positions. The three-dimensional network of the crystal structure is made up of two types of chains running to [001] direction. The first chain is originated from two edge-sharing CoO6 octahedra leading to the formation of Co2O10 dimers that are connected to two PO4 tetrahedra by a common edge. The junction of FeO6 octahedra and PO4 tetrahedra sharing vertices allowed to built the second chain. These chains are linked together by common vertices of tetrahedra PO4 to form an open three-dimensional framework that delimits two types of tunnels parallel to [010] and [100] where the BaII cations are located. Indeed, each Barium cation is surrounded by eight oxygen atoms.

The discovery and development of new potent antimicrobial and antioxidant agents is an essential lever to protect living beings against pathogenic microorganisms and free radicals. In this regard, new functionalized pyrazoles have been synthesized using a simple and accessible approach. The synthesized aminobenzoylpyrazoles

The title compound, C

A new penta-substitued pyrrole derivative 1-(1-benzyl-4-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanonewas synthesized in one pot four-component coupling reaction catalyzed by natural hydroxyapatite (Ca5(PO4)3OH). The structure of the title compound was studied using diverse spectroscopic techniques such as 1H and 13C NMR and FT-IR and confirmedby single-crystal X-ray diffraction. Computation studies using density functional theory (DFT) method at B3LYP/6-311 + G(d,p) in gas phase and polarizable continuum model have been performed to predict the spectral and geometrical data of the compound. Good correlations, higher than 99%, were found between the experimental and predicted spectroscopic data. Furthermore, the closest contacts between active atoms of the compound were obtained through Hirshfeld surface analysis along with the electrostatic potential surfaces (EPS) investigations. The electrochemical study showed a good inhibition efficiency of this compound on the steel S300 surface by blocking the active sites.

The crystal structures of dirubidium potassium dysprosium bis(vanadate), Rb2KDy(VO4)2, and caesium potassium gadolinium bis(vanadate), Cs1.52K1.48Gd(VO4)2, were solved from single-crystal X-ray diffraction data. Both compounds, synthesized by the reactive flux method, crystallize in the space group P\overline{3}m1 with the glaserite structure type. VO4 tetrahedra are linked to DyO6 or GdO6 octahedra by common vertices to form sheets stacking along the c axis. The large twelve-coordinate Cs+ or Rb+ cations are sandwiched between these layers in tunnels along the a and b axes, while the K+ cations, surrounded by ten oxygen atoms, are localized in cavities.

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We have previously published on a new triazolic phosphonic α-amino ester in position 4 on the triazole ring of a naphthalene ester. The aim of the present paper was to describe its crystallographic study by XRD. The crystal structure of naphthalen-2-yl 1-(benzamido(diethoxyphosphoryl)methyl)-1H-1,2,3-triazole-4-carboxylate was determined by single-crystal X-ray diffraction. This compound crystallizes in the monoclinic system, space group P21/c. The naphthalene system is almost planar and makes dihedral angles of 67.1(2)° and 63.9(2)° with the triazole ring and the phenyl cycle, respectively. The phosphorus atom is surrounded by three oxygen atoms and one carbon atom building a distorted tetrahedron. It is also noted, that one of the two ethyl groups is disordered. In the crystal, the molecules are connected through C-H…O and N-H…O hydrogen bonds to build dimers that are linked together by C-H…O hydrogen bonds, in addition to C-H…π interactions. The presence of an intramolecular hydrogen bond contributes to the stability of the molecular conformation by completing the S(5) cycle.

The orthophosphate, Ag1.64Zn1.64Fe1.36(PO4)3 crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are then built up from edge-sharing [Fe/Zn6] and [ZnO6] octa­hedra linked together by PO4 tetra­hedra. The Ag+ are located in channels parallel to the c axis., Single crystals of Ag1.64Zn1.64Fe1.36(PO4)3 [silver zinc iron phosphate (1.64/1.64/1.36/3)] have been synthesized by a conventional solid-state reaction and structurally characterized by single-crystal X-ray diffraction. The title compound crystallizes with an alluaudite-like structure. All atoms of the structure are in general positions except for four, which reside on special positions of the space group, C2/c. The Ag+ cations reside at full occupancy on inversion centre sites and at partial occupancy (64%) on a twofold rotation axis. In this structure, the unique Fe3+ ion with one of the two Zn2+ cations are substitutionally disordered on the same general position (Wyckoff site 8f), with a respective ratio of 0.68/0.32 (occupancies were fixed so as to ensure electrical neutrality for the whole structure). The remaining O and P atoms are located in general positions. The three-dimensional framework of this structure consists of kinked chains of edge-sharing octa­hedra stacked parallel to [10]. These chains are built up by a succession of [MO6] (M = Zn/Fe or Zn) units. Adjacent chains are connected by the PO4 anions, forming sheets oriented perpendicular to [010]. These inter­connected sheets generate two types of channels parallel to the c axis, in which the Ag+ cations are located. The validity and adequacy of the proposed structural model of Ag1.64Zn1.64Fe1.36(PO4)3 was established by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) analysis tools.

The ten-membered ring in the title mol-ecule, C

In the title mol­ecular salt, (C7H9N4O2)[ZnCl3(H2O)], the crystal packing exhibits O—H⋯O, O—H⋯Cl, N—H⋯O and N—H⋯Cl hydrogen bonds., In the title mol­ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra­hydro-1H-purin-9-ium aqua­tri­chlorido­zincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 (3) Å. In the complex anion, the ZnII cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra­hedral geometry. In the crystal, inversion dimers between pairs of cations linked by pairwise N—H⋯O hydrogen bonds generate R 2 2(10) rings. The anions are linked into dimers by pairs of O—H⋯Cl hydrogen bonds and the respective dimers are linked by O—H⋯O and N—H⋯Cl hydrogen bonds. Together, these generate a three-dimensional supra­molecular network. Hirshfeld surfaces were generated to gain further insight into the packing.

The compound Sr(H2PO4)2·H2O has been synthesized and studied by single crystal X-ray diffraction analysis, infrared and Raman vibrational spectroscopy and density functional theory calculations. This compound crystallizes in the triclinic centrosymmetric space group P-1(Z = 2) with a = 5.7641(4) Å, b = 6.4549(4) Å, c = 12.0746(9) Å, α = 93.386(2)°, β = 95.730(2)° and γ = 114.114(2)°. The three-dimensional structure contains Sr(H2PO4)+ chains, which form corrugated layers. Between these layers are placed layers of (H2PO4)- ions and water molecules. The bands observed in the infrared and Raman spectra of Sr(H2PO4)2·H2O are assigned based on the results obtained in the literature and upon theoretical group analyses made in the factor group Ci. The optimal molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by using density function theory (DFT/B3LYP) methods with the LanL2DZ basis set. The HOMO-LUMO properties and geometries of this compound have been determined and discussed. The computational structural parameters are generally in agreement with the experimental investigations. The theoretical infrared and Raman spectra for the title compound have been constructed.

Microbes and oxidative stress are among the main causes of many serious diseases. To overcome this scourge, the development and discovery of new antimicrobial and antioxidant agents remain an important lever in the field of medicinal chemistry. Pyrazoles are considered as versatile pharmacophores in the construction of new molecules with excellent activities. In this context, new pyrazole derivatives bearing amide moieties have been synthesized and screened for their antimicrobial and antioxidant activities. The elucidation of the molecular structure of the target compounds was established using the usual spectroscopic techniques (IR, NMR and HRMS), and confirmed by single crystal X-ray diffraction. The crystal structure of the two compounds has been determined. Both crystals belong to the monoclinic system but with different space groups P21/c and P21/n. The crystal cohesion of the two compounds is ensured through hydrogen bonds C–H...O and C–H...π interactions. Two intramolecular hydrogen bonds contribute to the stability of the molecule conformations. The in vitro antimicrobial activity of compounds was tested against S. aureus, E. coli, P. aeruginosa, K. pneumonia, C. albicans and S. cerevisiae strains, and compared with standard antimicrobial drugs with the goal of exploring their potential antimicrobial activity. The obtained bioactivity results were further validated by in silico DFT/Docking studies and POM analysis. In addition, the synthesized compounds were evaluated for their antioxidant activity using the DPPH free radical scavenging test. The results indicated that compounds 5c, 5d, 5e and 5h have a good antioxidant activity comparable with that of standard drugs. Density functional calculations (DFT) were used to analyze the electronic and geometrical characteristics of the target compounds. The identification of pharmacophore sites of tested compounds, based on the Molecular Docking process along with the POM theory, provides important information to be taken into consideration for further research, whereby the objective is to design new more efficient and selective pyrazolic systems, which are likely to materialize as antimicrobial, antioxidant, and antitumor candidates.

We successfully synthesized the polycrystalline form of vanadates A2Co2Fe(VO4)3 (A = Ag or Na) using sol–gel method. Powder X-ray diffraction analysis allowed the identification of the alluaudite-type vanadate structure. The morphology and the elemental composition of the synthesized powders were analyzed by scanning electron microscopy (SEM) and energy-dispersive X-ray spectrometer (EDS). The two vanadates A2Co2Fe(VO4)3 (A = Ag or Na) were further characterized by infrared and Raman spectroscopies to get complementary structural information. The infrared and Raman spectroscopy-observed bands were assigned to VO43− vibration modes. The room temperature 57Fe Mossbauer spectroscopy confirmed the +III oxidation state of iron. Magnetic properties of these vanadates were investigated. The magnetic susceptibility data reveal that the predominant interactions in these vanadates are antiferromagnetic with a Curie−Weiss constant of θ = − 125.6 K for Na2Co2Fe(VO4)3 and θ = − 104.5 K for Ag2Co2Fe(VO4)3. The magnetic interactions in these vanadates were discussed according to semiempirical Goodenough–Kanamori–Anderson rules (GKA).

In this work, a novel phosphate Na2Co2Cr(PO4)3 was synthesized by sol–gel method, and its crystal structure was determined from powder X-ray diffraction data using Rietveld method. This new phosphate was further characterized by scanning electron microscopy, IR and Raman spectroscopy. This phosphate crystallizes in the well-known alluaudite-type structure with monoclinc symmetry (S.G. C 2/c). The structure of this phosphate consists of [CoO6] octahedra, [(Co,Cr)2O10] dimer-octahedra and PO4 tetrahedra leading to an open three-dimensional framework containing two types of tunnels running along [001] direction, where Na+ cations are located. The magnetic measurements confirmed that the predominant interactions in this phosphate are antiferromagnetic with a Curie–Weiss constant of θ = − 4.57 K. The electrochemical properties of Na2Co2Cr(PO4)3 as anode material for sodium-ion batteries were assessed using a galvanostatic mode and cyclic voltammetry in the potential window of 0.02–3 V. The electrochemical behavior was investigated by ex situ X-ray diffraction. The results showed that this material undergoes a conversion-type reaction.

Single crystals of two new phosphates, sodium magnesium indium(III) tris(orthophosphate) and silver magnesium indium(III) tris(orthophosphate), were obtained from solid-state reactions. The two phosphates are isotypic and exhibit alluaudite-type structures. They are characterized by a cationic disorder of the Mg and In sites and a partial occupation of the Na and Ag sites, respectively. The structure of both phosphates is made up of chains of edge-sharing [(Mg,In)O6] octahedra extending parallel to [10\overline{1}]. Adjacent chains are linked by PO4 tetrahedra to form a three-dimensional framework delimiting two types of channels parallel to [001] in which the monovalent cations are situated. The coordination numbers of the Na+ cations are 6 and 8, and for both Ag+ cations 6. The corresponding coordination spheres are considerably distorted.

The crystals of 2-carboxyanilinium dihydrogen phosphate (C7H8NO2+. H2PO4−) were prepared by slow evaporation technique at room temperature. Single crystal X-Ray diffraction analysis shows that the new synthetized compound crystallizes in the monoclinic system with P21/n (Z = 4) space group, and the following unit cell parameters a =10.6538(8) A, b = 4.8249(4) A, c = 19.0605(15) A, β= 99.317 (3)°, V = 966.85(13) A3. The structure refinement is made by the least-squares method with full matrix at R = 0.032 and wR = 0.092 for 2948 independent reflections. In the title structure, [H2PO4]− anions and [C7H8NO2]+ cations are linked together by medium to strong hydrogen bonds, forming a three-dimensional complex network, which ensures the structure cohesion. The new structure variety is compared to the allotropic triclinic form determined elswhere. The infrared spectrum of this compound is reported and discussed based on theoretical group and computational analyses. For this, the optimal molecular geometry, harmonic vibrational frequencies, and infrared intensities were calculated using the density function theory (DFT) method using the B3LYP functional with the 6–311 G (d,p) basis set. The theoretical Infrared and the HOMO-LUMO properties have been determinated and discussed for this compound. The computational structural parameters results are generally found in agreement with the experimental investigations.

The transition-metal orthophosphate, AgSr4Cu4.5(PO4)6, crystallizes in an original structure characterized by two trimers [Cu3O12] linked by PO4 tetra­hedra to form layers. The strontium and silver cations located between the layers ensure the cohesion of the crystal structure., Crystals of the new compound, AgSr4Cu4.5(PO4)6, were grown successfully by the hydro­thermal process. The asymmetric unit of the crystal structure of the title compound contains 40 independent atoms (4 Sr, 4.5 Cu, 1 Ag, 6 P and 24 O), which are all in general positions except for one Cu atom, which is located on an inversion centre. The Cu atoms are arranged in CuOn (n = 4 or 5) polyhedra, linked through common oxygen corners to build a rigid three-dimensional motif. The connection of these copper units is assured by PO4 tetra­hedra. This arrangement allows the construction of layers extending parallel to the (100) plane and hosts suitable cavities in which Ag+ and Sr2+ cations are located. The crystal-structure cohesion is ensured by ionic bonds between the silver and strontium cations and the oxygen anions belonging to two adjacent sheets. Charge-distribution analysis and bond-valence-sum calculations were used to validate the structural model.

The title compounds have the glaserite structure type. The DyO6 or GdO6 octa­hedra share their three six vertices with six VO4 tetra­hedra, three of which are upward and the other three down. The remaining cations are localized between the sheets resulting from the tetra­hedra-octa­hedra linkage via common vertices., The crystal structures of dirubidium potassium dysprosium bis­(vanadate), Rb2KDy(VO4)2, and caesium potassium gadolinium bis­(vanadate), Cs1.52K1.48Gd(VO4)2, were solved from single-crystal X-ray diffraction data. Both compounds, synthesized by the reactive flux method, crystallize in the space group P m1 with the glaserite structure type. VO4 tetra­hedra are linked to DyO6 or GdO6 octa­hedra by common vertices to form sheets stacking along the c axis. The large twelve-coordinate Cs+ or Rb+ cations are sandwiched between these layers in tunnels along the a and b axes, while the K+ cations, surrounded by ten oxygen atoms, are localized in cavities.

The magnetic properties of a novel cobalt-based hydrogen vanadate, Co

K3Ni6Fe(PO4)6 has been synthesized by solid-state reaction and structurally characterized by single-crystal X-ray diffraction. Its structure is built up by [PO4] tetra­hedra and [FeO6] and [NiO6] octa­hedra linked to each other by edge or corner sharing, leading to a three-dimensional framework delimiting tunnels along the [100] direction in which the K+ cations are localized., A new potassium-nickel iron phosphate, K3Ni6Fe(PO4)6, has been synthesized by solid-state reaction and structurally characterized by single-crystal X-ray diffraction and qualitative energy dispersive X-ray spectroscopy (EDS) analysis. The structure is built up by [FeO6], [PO4], and [NiO6] coordination polyhedra, which are linked to each other by edge and corner sharing to form zigzag layers parallel to the ab plane. These layers are inter­connected by [PO4] tetra­hedra and [NiO6] octa­hedra via common corners, leading to a three-dimensional framework delimiting large channels running along the [100] direction in which the K+ cations are localized.

A novel alluaudite-type vanadate, Na2Zn2Fe(VO4)3 has been successfully synthesized in its single crystal and polycrystalline forms. Its crystal structure was determined by means of X-ray diffraction measurements. This new vanadate crystallizes in monoclinic system with a space group C2/c. The crystal structure of this vanadate displays an open transition-metals based framework enclosing two kinds of tunnels where the Na+ cations are located. Moreover, the purity of the obtained powder was confirmed by X-ray powder diffraction analysis. Furthermore, this new vanadate was characterized by scanning electron microscopy, Infrared spectroscopy and by magnetic measurements. The magnetic susceptibility showed antiferromagnetic behavior of this vanadate with Curie-Weiss temperature of θcw = −42.36 K, consistently with the expected magnetic interactions between Fe3+ cations.

Single crystals of organic-inorganic hybrid compound (C5H7N2).[ZnCl3(C5H6N2)] was synthesized by slow evaporation method at room temperature and characterized byX-ray diffraction analysis, UV-visible, infrared spectroscopy (FTIR) and thermal analysis (TGA and DTA).This complex crystallizes in the triclinic system, space group P 1 ¯ . The unit cell parameters are a = 8.164 (4) A, b = 9.196 (5), A, c = 10.892 (6) A, α = 89.25 (2)°, β = 86.23 (2)°, ɤ = 63.87 (2)°, Z = 2 and V =732.5 (6) A3. The asymmetric unit of the title compound containsa distorted tetrahedral [ZnCl3(C5H6N2)]−1 anion and one protonated 2-Aminopyridinium cation. The Zn(II) ion is coordinated by three chloro ligands (Cl) and one nitrogen belonging to 2-aminopyridine ligand building a distorted tetrahedron.The supramolecular compound exhibits a three-dimensional solid state structure resulting from the interconnection of molecules through N–H···Cl, C–H···Cl hydrogen bonds and π–π stacking interactions.

This article describes firstly the synthesis of a new series of isoxazole 5a-e from p-methoxythymol, extracted from Tetraclinis Articulata, as starting material involving 1,3-dipolar cycloaddition reaction and secondly a detailed study of the molecular packing and intermolecular interactions in crystals of five related 5-((2-isopropyl-4-‑methoxy‑5-methylphenoxy)methyl)-3-phenylisoxazole derivatives. All compounds were synthesized and subjected to solid state characterization by single-crystal X-ray diffraction analysis, and to studies with the use of NMR and Hirshfeld surface analysis. All structures display intermolecular C—H···O hydrogen bonding and C—H···π interactions, forming layers in the crystal lattice. The crystal structures of compounds 5a; 5c and 5d are consolidated by π—π interactions. Hirshfeld surface analysis, the dnorm surfaces, electrostatic potential and two-dimensional fingerprint plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The most important contributions for the crystal packing are from H···H, H···C/C···H and O···H/H···O interactions. Additionally, DFT calculations have been used to analyze the electronic and geometric frontier molecular orbital and Molecular Electrostatic Potential map analyses of the compounds were produced using the optimized structures.

In order to develop relatively small molecules as pharmacologically active molecules, novel 1,4-benzothiazine derivatives with triazole and oxazolidinone were synthesized. In this study, a series of 1,2,3-triazolylmethyl-1,4-benzothiazine derivatives were developed by exploiting a click chemistry reaction using a CuI-catalyzed Huisgen [3 + 2] cycloaddition. Starting from 2-(substituted)-3,4-dihydro-2H-1,4-benzothiazi-3-one, a number of 1,4-benzothiazine derivatives were also synthesized using different alkylating agents to give a 4-(substituted)-2-(substituted)-3,4-dihydro-2H-1,4-benzothiazi-3-one in good yields. The crystal and molecular structure of compound oxazolidin-2-one in basic benzothiazine was established by single-crystal X-ray diffraction. The newly synthesized products were subjected to in vitro biological evaluation. The result indicated that the compounds show convincing antibacterial activities against different microorganisms. All structures of the synthesized compounds were elucidated on the basis of spectral analyses and chemical reactions.