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The hydrothermal reaction of a mixture of Na2MoO4·2H2O, V2O5, pyromellitic acid (1,2,4,5-C6H2(COOH)4), (C2H5)4NCl and 0,1 M H2SO4 for 88 h at 180°C gives blue needle-like crystals of [VIV2O2(H2O)2 (C6H2(COO)4)] in 20% yield (based on V) and dark blue prismatic crystals of the title compound, mixed-valance (N(C2H5)4)4[VMo12V2O44], 1, in 12% yield (based on Mo). 1 was investigated by means of elemental analysis, thermogravimetry, Fourier Transform Infrared Spectroscopy and Single Crystal X-ray Diffraction Methods. Crystal data for the compound: monoclinic space group P21/c (No:14), a=13.7815(12) b=13.0271(9) c= 21.189(2) Å, β= 113.909(7)°, Z=2. Although [XM14O42]-n (X=P, Si, Ge, V and M=Mo and/or V) cores have been previously determined, this is the first time that [VMo12V2O44]-4 core is synthesized and characterized. The structural difference between 1 and these HPOMs is the coordinational geometry of the central metal atoms. The central vanadium in 1 has an octahedral coordination geometry, whereas in literature, the central V, P, Si and Ge atoms in [V15O42]-9 / [SiM8V6O42]-4 / [PM8V6O42]-5 / [GeM8V6O42]-4 have tetrahedral coordinational geometry. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [ABSTRACT FROM AUTHOR]

A new 3-(5-methyl-2-thiazolylamino)phthalide molecule, 3-((5-methylthiazol-2-yl)amino)isobenzofuran-1(3 H )-one, was synthesized and characterized experimentally by FT-IR, NMR, UV-Vis, and single-crystal X-ray analysis and theoretically by quantum chemical calculations. The single-crystal X-ray studies revealed that the compound crystallizes in the monoclinic space group P-2 1/c with unit-cell parameters a  = 8.0550(6) Å, b  = 6.1386(3) Å, c  = 23.3228(18) Å, β  = 97.724(6)° and Z  = 4. Optimized geometries and the vibrational frequencies were studied at the density functional theory (DFT) level by using the hybrid functional B3LYP with a 6-311 G (d,p) basis set. The title compound was evaluated for its anti-quorum sensing (anti-QS) activity on Chromobacterium violaceum 12472 and additionally for its antibacterial activity against Staphylococcus aureus 29213, Staphylococcus epidermidis 12228, Pseudomonas aeruginosa 27853, Escherichia coli 25922, and Proteus mirabilis 14153. The lowest MIC value was 0.24 μg/mL for S. aureus 29213 and the highest MIC value was 30.75 μg/mL for E. coli 25922. While anti-bacterial activity was observed in those other than the S. epidermidis and P. Mirabilis , anti-QS activity wasn't detected. Investigations on dsDNA binding affinity indicate that the title compound binds to dsDNA via the groove binding mode. Molecular docking calculations and molecular dynamics simulations results showed also that the title compound prefers binding to the minor groove of dsDNA and remains stable in the minor groove throughout the molecular dynamics simulation.Communicated by Ramaswamy H. Sarma.

In the mol-ecular structure of the title compound, C 24 H 19 Cl 2 N 3 O 4 , the three C atoms of the central N , N -di-methyl-methanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3 H )-one groups and to the methyl C atom of the methyl-benzene group. One of the nine-membered 2,3-di-hydro-1,3-benzoxazole rings and the phenyl ring are almost parallel to each other, making a dihedral angle of 5.30 (18)°, but they are almost normal to the mean plane of the other nine-membered 2,3-di-hydro-1,3-benzoxazole ring, subtending dihedral angles of 89.29 (16) and 85.41 (18)°, respectively. The crystal structure features C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å].

The asymmetric unit of the title compound, C 6 H 10 N 2 2+ ·2C 4 HO 4 - anions are linked by strong O-H⋯O hydrogen bonds and an N-H⋯O hydrogen bond links the 2-(aza-niumylmeth-yl)pyridinium cation to one of the squaric acid anions. The crystal structure features additional N-H⋯O and O-H⋯O hydrogen bonds, π-π stacking and unusual weak C-O⋯π(ring) inter-actions.- ; systematic name: 2-hy-droxy-3,4-dioxo-cyclo-butano-late) anions and a 2-(aza-niumylmeth-yl)pyridinium dication. The squaric acid mol-ecules each donate an H atom to the N atoms of the pyridine ring and the amino-methyl units of a 2-(amino-meth-yl)pyridine mol-ecule, forming the 1:2 salt. The Hsq - anions are linked by strong O-H⋯O hydrogen bonds and an N-H⋯O hydrogen bond links the 2-(aza-niumylmeth-yl)pyridinium cation to one of the squaric acid anions. The crystal structure features additional N-H⋯O and O-H⋯O hydrogen bonds, π-π stacking and unusual weak C-O⋯π(ring) inter-actions.

We have studied the Cu(2+) ion doped orotato(nicotinamid)cobalt(II) complex by using EPR spectroscopy and X-ray diffraction. The single crystal is triclinic with the space group P1‾. The unit cell dimensions of the crystal are a=7.2785(4)Å, b=10.2349(5)Å, c=12.7372(6)Å, α=69.297(4)°, β=74.791(4)° and γ=76.995(4)°, with Z=2. We analyzed the EPR spectra of both single crystal and powder of the complex at room temperature. EPR analysis indicates the presence of only one Cu(2+) site. We obtained the spin Hamiltonian parameters from the single crystal data for the complex. The spin Hamiltonian parameters are gx=2.032, gy=2.116, gz=2.319, Ax=28G, Ay=66G, Az=126G. These data indicate that the symmetry of paramagnetic center is rhombic. We constructed the ground state wave function of the Cu(2+) ion., (Copyright © 2015 Elsevier B.V. All rights reserved.)

A novel trinuclear copper(II) complex [Cu3(μ-Cl)2Cl4(1-Vim)6] with monodentate 1-vinylimidazole (1-Vim) and chloro ligands has been prepared and experimentally characterized by elemental analysis, thermogravimetry (TGA, DTG, DTA), X-ray single crystal diffractometry, TOF-MS and FT-IR spectroscopies. The electronic and structural properties of the complex were further investigated by DFT/TD-DFT methods. Density functional hybrid method (B3LYP) was applied throughout the calculations. The calculated UV-Vis results based on TD-DFT approach were simulated and compared with experimental spectrum. Based on the data obtained, DFT calculations have been found in reasonable accordance with experimental data.

In this study, the tautomeric equilibrium between the phenol-imine and keto-amine structural forms of (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound has been investigated with experimental (XRD, UV-vis and NMR) and theoretical (DFT and TD-DFT) methods. The results clearly show that structural preference of the compound is definitely depended on its state. Namely, the compound exists in phenol-imine form in the solid state while one or both of these forms can be seen in solvent media. For example, the compound prefers phenol-imine form in benzene while both forms exist in EtOH and DMSO solvents. Coexistence of two forms has been quantified with NMR studies, giving a ratio of 11:9 for phenol and keto structures of the compound in acetone-d6 solvent., (Copyright © 2015 Elsevier B.V. All rights reserved.)

Novel pyrimidine compound bearing disulfide bridge, 5,5'-disulfanediylbis(2-amino-4,6-dimetoxypyrimidine) (3) was synthesized by reduction of 2-amino-4,6-dimethoxy-5-thiocyanatopyrimidine for the first time, and its structure was confirmed by X-ray crystallographic analysis. Novel binuclear antimony(III) compound of (3), {Sb[5,5'-disulfanediylbis(2-amino-4,6-dimetoxypyrimidine)]Cl3}2 (4) and mononuclear antimony(III) compounds, SbL2Cl3, [L: 2-amino-5-thiol-4,6-dimethoxy pyrimidine (2) and 2-amino-5-(1H-tetrazol-5-ylthio)-4,6-dimethoxypyrimidine (6)] were synthesized and characterized with the help of elemental analysis, molecular conductivity, FT-IR, (1)H-NMR and LC-MS techniques. The geometrical structures optimized by a DFT/B3LYP/LANL2DZ method of the compounds, indicated that monomeric compounds have square pyramidal shape. Both antileishmanial activity against Leishmania tropica promastigote and glutathione reductase inhibitory activity were determined in vitro. The results showed that (3) has the best biological activity., (Copyright © 2015 Elsevier B.V. All rights reserved.)

In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N-C bond in an equatorial orientation. The 1,6-di-hydro-pyridazine ring is essentially planar, with a maximum deviation of 0.014 (1) Å, and forms a dihedral angle of 40.16 (7)° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related mol-ecules are linked into dimers via N-H⋯O hydrogen bonds, forming R 2 (2)(8) ring motifs. The dimers are connected via C-H⋯O and C-H⋯Cl hydrogen bonds, forming a three-dimensional network. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical mol-ecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms) rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7) and 12.97 (9)°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.

In the title compound, C15H11F3N2O4, the N=C bond of the central imine group adopts an E conformation. The dihedral angle between two benzene rings is 6.2 (2)°. There is an intra-molecular bifurcated O-H⋯(N,O) hydrogen bond with S(6) and S(9) ring motifs. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds into a helical chain along the 31 screw axis parallel to c. The -CF3 group shows rotational disorder over two sites, with occupancies of 0.39 (2) and 0.61 (2).

The title compound, (E)-methyl-4-[(2-phenylhydrazono)methyl]benzoate, (I), (C15H14N2O2), has been synthesized by condensation reaction of methyl-4-formylbenzoate and phenylhydrazine. The compound has been characterized by elemental analysis, IR, (1)H NMR, (13)C NMR, UV-Vis spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, (1)H and (13)C NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). Global chemical reactivity descriptors, natural population analysis (NPA), thermodynamic and non-linear optical (NLO) properties have also been studied. The energetic behavior of the compound has been examined in solvent media using the integral equation formalism polarizable continuum model (IEF-PCM)., (Copyright © 2015 Elsevier B.V. All rights reserved.)

A new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400cm(-)(1). Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to π→π∗. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined., (Copyright © 2014 Elsevier B.V. All rights reserved.)

The asymmetric unit of the title compound, C13H10N2O3, contains four independent mol-ecules (I, II, III and IV). Mol-ecule IV shows whole-mol-ecule disorder over two sets of adjacent sites in a 0.669 (10):0.331 (10) ratio. The dihedral angles between the aromatic rings are 32.30 (13)° in mol-ecule I, 2.24 (14)° in II, 41.61 (13)° in III, 5.0 (5)° in IV (major component) and 10.2 (3)° in IV (minor component). In the crystal, mol-ecules are linked into layers lying parallel to (024) by C-H⋯O and O-H⋯O inter-actions. The layers inter-act by C-H⋯π and weak aromatic π-π stacking inter-actions [centroid-centroid distances = 3.8476 (16), 3.725 (3) and 3.733 (5) Å].

In the solid state, the title compound, C20H19N3O2, adopts the keto-amine tautomeric form, with the H atom attached to the N atom, which participates in an intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif. The dihedral angles between the pyrazole ring and the phenyl and benzene rings are 3.69 (10) and 46.47 (9)°, respectively. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, generating C(16) chains propagating in [301]. Weak aromatic π-π stacking inter-actions [centroid-centroid distances = 3.6123 (10) and 3.6665 (10) Å] link the chains into a three-dimensional network.

A new imidazole-based Schiff base, 2-((1H-imidazol-4-yl)methyleneamino)benzylalcohol (HL) and corresponding analogous bis(2-((1H-imidazol-4-yl)methyleneimino)benzylalcohol)metal(II) perchlorates (M: Co(1), Ni(2), Cu(3)) have prepared and characterized by elemental analyses, ESI-MS, IR, UV-Vis spectroscopies and conductivity measurements. X-ray single crystal structures of 1 and 2 have been also determined. Elemental analyses, spectroscopic and conductance data of 3 demonstrated similar structural features with these of crystallographically characterized complexes and based upon this relevances, HL ligands are neutrally coordinated to metal(II) ions in tridentate mode and all complexes are isostructural, dicathionic, contain perchlorate anions as complementary ions and, are in octahedral geometry with the formulae of [M(HL)2](ClO4)2 (for 3) and [M(HL)2](ClO4)2·H2O (for 1 and 2). Radical scavenging activities of the complexes have been evaluated by using DPPH, DMPD(+), and ABTS(+) assays. SC50 values (μg/mL) of the complexes and standards on DPPH, DMPD(+), ABTS(+) follow the sequences, BHA (9.06±0.33)>CMPD3 (15.62±0.52)>CMPD2 (17.43±0.29)>Rutin (21.65±0.60)>CMPD1 (25.67±0.51)>Trolox (28.57±0.37), Rutin>BHA>CMPD3>CMPD2>Trolox>CMPD1, and Trolox>BHA>CMPD3>CMPD2>Rutin>CMPD1 respectively., (Copyright © 2015 Elsevier B.V. All rights reserved.)

The title compound, C21H22N2O, crystallizes with two independent mol-ecules in the asymmetric unit. In both mol-ecules, the anthracene ring systems are almost planar, with maximum deviations of 0.071 (8) and 0.028 (7) Å, and make dihedral angles of 73.4 (2) and 73.3 (2)° with the least-squares planes formed by the four C atoms of the morpholine rings, which adopt a chair conformation. An intra-molecular C-H⋯π inter-action occurs. In the crystal, the packing is stabilized by weak C-H⋯O hydrogen bonds, which connect pairs of molecules into parallel to the c axis, and C-H⋯π inter-actions.

In the title compound, C19H25N5O2, the morpholine ring has a chair conformation. The plane of the central benzene ring makes dihedral angles of 88.75 (12) and 60.02 (7)°, respectively, with the mean plane formed by the four planar C atoms of the morpholine ring and with the plane of the triazole ring. In the crystal, mol-ecules are linked via C-H⋯π inter-actions, forming slabs lying parallel to (10-1). The C atoms of the bridging ethyl-ene group, between the morpholine and benzene rings, and the terminal ethene group of the prop-1-ene substituent attached to the triazole ring, are disordered over two sets of sites, with an occupancy ratio of 0.634 (13):0.366 (13).

In the title compound, C13H18N2O3, the benzene ring makes a dihedral angle of 17.19 (11)° with the least-squares plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation. In the crystal, C-H⋯N hydrogen bonds link the mol-ecules into supramolecular chains running along a 21 screw axis parallel to the b-axis direction. Weak C-H⋯π inter-actions are also observed.

A suitable single crystal of (E)-3-methoxy-2-[(p-tolylimino)methyl]phenol, formulated as C15H15N1O2, reveals that the structure is adopted to its E configuration about the azomethine C=N double bond. The compound adopts a enol-imine tautomeric form with a strong intramolecular O-H⋯N hydrogen bond. The single crystal X-ray diffraction analysis at 296K crystallizes in the monoclinic space group P21/c with a = 13.4791(11) Å, b = 6.8251(3) Å, c = 18.3561(15) Å, α = 90°, β = 129.296(5)°, γ = 90° and Z = 4. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR and UV-vis spectrometry. Optimized molecular structure and harmonic vibrational frequencies have been investigated by DFT/B3LYP method with 6-31G(d,p) basis set. Stability of the molecule, hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed by using natural bond orbital (NBO) analysis. Electronic structures were discussed by TD-DFT method and the relocation of the electron density were determined. The energetic behavior of the title compound has been examined in solvent media using polarizable continuum model (PCM). Molecular electrostatic potential (MEP), Mulliken population method and natural population analysis (NPA) have been studied. Nonlinear optical (NLO) properties were also investigated. In addition, frontier molecular orbitals analysis have been performed from the optimized geometry. An ionization potential (I), electron affinity (A), electrophilicity index (ω), chemical potential (μ), electronegativity (χ), hardness (η), and softness (S), have been investigated., (Copyright © 2014 Elsevier B.V. All rights reserved.)

New cyano-bridged heteronuclear polymeric complexes, [M(mim)2Pd(CN)4]n (M=Cu(II) (1) or Cd(II) (2); mim=2-methylmidazole), have been synthesized and characterized by elemental, thermal, FT-IR and Raman spectral analyses. The crystal structure of complex 1 has been determined by single crystal X-ray diffraction technique. The crystallographic analysis reveals that it crystallizes in the monoclinic system, space group P21/c. The Pd(II) atom is coordinated by four cyano ligands, while Cu(II) atom is also surrounded by the two mim and two cyano ligands. The structure of 1 is formed by infinite 2,2-TT type chains of the [-Cu(mim)2-NC-Pd(CN)2-CN-]n composition; these are interlinked by hydrogen bonds (HBs) leading to two-dimensional patterns. FT-IR and Raman spectral data indicate the presence of bridging cyano ligands in the structures of the complexes., (Copyright © 2014 Elsevier B.V. All rights reserved.)

The title salt, C16H21NOPS(+) · C12H10OPS, was synthesized from the reaction between 3-(methylamino)propan-1-ol and PPh2(S)Cl in the presence of Et3N. Its structure has been identified using spectroscopic methods and X-ray analysis. Single crystals were obtained from ethanol by slow evaporation. In the asymmetric unit, a cation-anion pair is formed through an intermolecular N-H...O [N...O = 2.6974 (18) Å] hydrogen bond. The molecules are packed through N-H...O and N-H...S hydrogen bonds in the crystal and these hydrogen bonds are responsible for the high melting point. The P atoms of the anion and cation both have distorted tetrahedral environments.

The Schiff base compound (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline has been synthesized and characterized by IR, UV-Vis, and X-ray diffraction (XRD) methods. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6-311++G(d,p) basis set by applying the Onsager and the integral equation formalism polarizable continuum model (IEF-PCM). The predicted nonlinear optical properties of the title compound are greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital (NBO) and thermodynamic properties were performed at B3LYP/6-311++G(d,p) level of theory., (Copyright © 2013 Elsevier B.V. All rights reserved.)

o-Hydroxy Schiff bases have two tautomers known as phenol-imine and keto-amine forms. In the present work, the tautomerism in (E)-4-Bromo-2-[(2,3-dihydroxypropylimino)methyl]phenol compound has been investigated by experimental (XRD, FT-IR and UV-vis) and computational (DFT and TD-DFT) methods. The X-ray diffraction (XRD) study reveals that the title compound favors a resonance hybrid structure of phenol-imine and keto-amine forms in the solid state rather than having these forms separately or jointly. Experimental UV-vis study of proton transfer process in solvent media (Benzene, DMSO and EtOH) shows the preference of phenol-imine form in benzene while both phenol-imine and keto-amine characteristics are present in EtOH and DMSO., (Copyright © 2013 Elsevier B.V. All rights reserved.)

In the title compound, C15H15ClN2O5S, the tetra-hydro-furan ring adopts an envelope conformation with the O atom as the flap. The pyrrolidine ring adopts an envelope conformation with the chlorine-substituted C atom as the flap. In the crystal, two types of C-H⋯O hydrogen bonds generate R (2) 2(20) and R (4) 4(26) rings, with adjacent rings running parallel to ac plane. Further C-H⋯O hydrogen bonds form a C(6) chain, linking the mol-ecules in the b-axis direction.

The title molecular salt, (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol C9H13N4(+)·NO3(-)·0.5CH4O, was synthesized and characterized by elemental analysis, FT-IR and NMT spectroscopies, and single-crystal X-ray diffraction technique. Quantum chemical calculations were performed to study the molecular and spectroscopic properties of the title compound, and the results were compared with the experimental findings. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies and GIAO (1)H and (13)CNMR chemical shifts show good agreement with experimental values. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H) and temperatures., (Copyright © 2013 Elsevier B.V. All rights reserved.)

The title compound, C16H23N3O3, contains two morpholine rings, each of which adopts a chair conformation. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯N hydrogen bond, leading to a S(6) ring. In the crystal, mol-ecules are linked into zigzag chains along the c-axis direction by C-H⋯O and C-H⋯π inter-actions.

In the title compound, C20H18N4O3, the dihedral angles between the central benzene ring and the 1H-1,2,3-triazole ring and the fused benzene ring are 65.34 (19) and 3.64 (18)°, respectively. The dioxole ring adopts a shallow envelope conformation, with the methyl-ene C atom displaced by 0.156 (5) Å from the other four atoms (r.m.s. deviation = 0.007Å). In the crystal, the mol-ecules are linked by C-H⋯O and C-H⋯N hydrogen bonds, generating a three-dimensional network.

In the title compound, C14H13ClN2O5S, the chlorine-substituted tetrahydrofuran ring adopts a twist conformation and the other tetra-hydro-furan ring an envelope conformation with the O atom as the flap. The pyrrolidine ring adopts a twist conformation. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into zigzag chains running along the b-axis direction.

The title compound, C23H24FN3O, crystallizes with two independent mol-ecules (I and II) in the asymmetric unit. These pairs of mol-ecules are linked to each other as N-H⋯O dimers with an R 2 (2)(10) motif. Furthermore, the crystal structure also exhibits C-H⋯π inter-actions. The atoms of the ethyl group in mol-ecule I are disordered over two sites with an occupancy ratio of 0.817 (6):0.183 (6).

In the title compound, C24H24FN3O2S, the 1,3-thia-zolidine ring adopts an envelope conformation with the S atom as the flap, while the cyclo-hexane ring is in a chair conformation. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯F hydrogen bonds, forming a three-dimensional network. The unit cell contains six voids of 57 Å(3), but the residual electron density (highest peak = 0.23 e Å(-3) and deepest hole = -0.19 e Å(-3)) in the difference Fourier map suggests no solvent mol-ecule occupies this void.

In the title compound, C24H26FN3O, the cyclo-hexane ring adopts a chair conformation; the propyl substituent is in an equatorial orientation and the bond-angle sum at the C atom bonded to the carbohydrazide N atom is 360.0°. The dihedral angle between the 1H-indole ring system and the phenyl ring is 82.77 (13)°. A weak intra-molecular C-H⋯π contact occurs. In the crystal, pairs of mol-ecules related by a crystallographic twofold axis are linked by bifurcated N-H⋯(O,N) hydrogen bonds; a C-H⋯O inter-action occurs between the same pair. The dimers are linked by C-H⋯F and C-H⋯π inter-actions, generating a three-dimensional network.

The title compound, C22H22FN3O, crystallized with two independent mol-ecules (A and B) in the asymmetric unit; these are linked by a pair of N-H⋯O hydrogen bonds, forming a pseudo-centrosymmetric dimer with an R (2) 2(10) motif. In addition, a number of C-H⋯π inter-actions are also observed. The 1H-indole ring systems in mol-ecules A and B are essentially planar [maximum deviations of 0.019 (2) and 0.014 (2) Å, respectively] and make dihedral angles of 77.64 (10) and 69.50 (9)°, respectively, with thephenyl rings.

In the title compound, C16H18ClN3O, the cyclo-hexane ring adopts a distorted chair conformation. In the crystal, pairs of mol-ecules are linked by N-H⋯O hydrogen bonds into inversion dimers, forming R 2 (2)(10) ring motifs. These dimers are connected through C-H⋯N hydrogen bonds into chains along the a axis, forming layers parallel to (101).

In the title compound, C19H12Cl2N2O4, the imine bond length of 1.257 (6) Å is typical of a double bond. The dihedral angle between the para-nitro benzene ring and the central benzene ring is 12.06 (3)° and that between the central benzene and the para-chloro benzene ring is 73.81 (2)°. An intra-molecular O-H⋯N hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked together by two pairs of C-H⋯O interactions (to the same O atom acceptor), forming inversion dimers. A short Cl⋯Cl contact [3.232 (4) Å] is observed.

3-Amino-N-aryl-benzenesulfonamides (1–3) were successfully synthesized by the reaction of m-phenylenediamine and various benzenesulfonyl chlorides. Then, a series of ruthenium complexes (4–6) were prepared from the reaction of [RuCl2(p-cymene)]2 and 1–3. Finally, SiO2-supported Ru(II) complexes (7–9) were prepared by an impregnation method. The synthesized compounds and materials were characterized by different methods such as NMR, FT-IR, TG/DTA, nitrogen adsorption–desorption (BET), SEM and EDX. Also, the solid state structures of 4–6 were determined by single-crystal X-ray diffraction. 4–9 were used as catalysts for the transfer hydrogenation of acetophenone. 4–9 showed good catalytic activity and so the effects of the different groups were also examined. For the transfer hydrogenation of acetophenone, 7–9 had similar activity to 4–6. However, the longer lifetime of 7–9 makes them more advantageous than the non-supported catalysts (4–6) in terms of catalytic cycle. Therefore, the effect of SiO2 was investigated as a catalyst and the results show that excess silicon(IV) oxide was a surprisingly active catalyst for the hydrogenation of acetophenone under these conditions.

The title compound, C18H11BrF3NO2, crystallizes in the phenol-imine tautomeric form, with a strong intra-molecular O-H⋯N hydrogen bond. The dihedral angle between the naphthalene ring system and the benzene ring is 28.54 (10)°.

The title compound, C(19)H(14)F(3)NO(2), crystallizes in the keto-amine tautomeric form, with a strong intra-molecular N-H⋯O hydrogen bond. The mol-ecule is almost planar; the dihedral angle between the naphthalene ring system and the benzene ring is 4.60 (7)°. In the crystal, mol-ecules are linked into chains along the c axis by C-H⋯O hydrogen bonds. The F atoms of the trifluoro-methyl group are disordered over two positions with refined site occupancies of 0.668 (9) and 0.332 (9).

In the title compound, C(18)H(15)N(5)O(2)S, a weak intra-molecular C-H⋯S hydrogen bond results in a small dihedral angle of 3.71 (9)° between the methyl-phenyl and triazole rings, which, in turn, form dihedral angles of 80.09 (8) and 77.32 (8)°, respectively, with the benzoxazolone mean plane. In the crystal, N-H⋯O hydrogen bonds link mol-ecules into chains along [001], and weak C-H⋯N hydrogen bonds and π-π inter-actions between the five- and six-membered rings [centroid-centroid distances = 3.5074 (11) and 3.616 (1) Å] consolidate the crystal packing.