Pyridine solvated dioxouranium complex with salen ligand: Synthesis,characterization and luminescence properties

A new derivative of dioxouranium(VI) salen complex, [UO2(L)(pyridine)], where [L = N,N′-Bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine] is synthesized and characterized by elemental analysis (C, H, N), FT-IR, ESI-MS spectrometry, UV/Vis, fluorescence, ¹H and ¹³C NMR spectroscopy and thermal gravimetric (TG) study. Furthermore, the single crystal X-ray diffraction measurements of the complex were carried out at 100 and 273 K. The crystal structure measurements revealed that the complex has distorted pentagonal bipyramidal geometry with uranium atom located at the centre and bonded to two phenoxy oxygen and two azomethine nitrogen in tetradenate fashion and one nitrogen from pyridine making it seven coordinated. In addition, the photoluminescence property of the complex was also recorded.     

Crystal structure of a cholesterol-based dimesogen

The title compound, cholesteryl 6[4-(4-pentyloxyphenylethynyl)phenoxy]hexanoate (DMT5), a cholesterol-based dimesogen, crystallizes in the monoclinic space group P2₁ with the parameters a = 9.812(3) Å, b = 9.713(2) Å, c = 24.179(2) Å, β = 92.48(1)° V = 2302.2(9) ų, Z = 2, F₀₀₀ = 836, λ(MoK_α) = 0.71069 Å, μ = 0.067 cm 1, final R = 0.0772. The structure has intermolecular hydrogen bonds; it is stabilized by the presence of intermolecular contacts whose spacings are less than van der Waals' radii.     

Synthesis Characterization and Crystal Structure of 2-(3,4,5-trimethoxyphenyl)-1-(4-fluorophenyl)-4,5-diphenyl-1H-imidazole

The title compound, C₃₀H₂₅FN₂O₃, was prepared from the four-component one-pot condensation reaction and the product crystallized using dimethylformamide. The structure of the compound was established by elemental analysis, Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), UV-Visible, and single-crystal X-ray diffraction. The compound crystallizes in the triclinic crystal system with the space group Pī, with unit cell parameters a = 10.286(2) Å, b = 11.795(2) Å, c = 21.331(4) Å, α = 100.270(3)°, β = 90.093(3)°, γ = 90.062(3)°, and Z = 4. The crystal and molecular structure of the title molecule is stabilized by intra-molecular interactions of types C–H···N and C–H···O.     

Synthesis,Crystal Structure,and Characterization of New 2,4,5-Triphenyl Imidazole: 4,5-Diphenyl-2-(3,4,5-trimethoxyphenyl)-1H-imidazole

The substituted triarylimidazole, C₂₄H₂₂N₂O₃, was prepared from the three-component one-pot condensation reaction and the product was crystallized by using dimethylformamide. The structure of the compound was confirmed by elemental analysis, FT-IR, thermogravimetric analysis (TGA), UV-Visible and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic crystal system in the space group P2₁/c with unit cell parameters a = 10.509(3) Å, b = 18.748(5) Å, c = 22.016(6) Å, β = 90.844(5)°, and Z = 8. The crystal structure of the compound was stabilized by the inter-molecular interactions of types N–H???N, C–H???O, and C–H???N, and intra-molecular interactions of the type C–H???O. The structure also involves C–H???π interactions.     

Synthesis,crystal structure and molecular docking studies of novel 2-(4-(4-substitutedphenylsulfonyl)piperazin-1-yl)quinolone-3-carbaldehyde derivatives

The present work reports the synthesis of novel 2-(4-(4-substitutedphenylsulfonyl) piperazin-1-yl) quinolone-3-carbaldehyde derivatives, namely, 2-(4-tosylpiperazin-1-yl)quinoline-3-carbaldehyde (4a), 2-(4-(4-nitrophenylsulfonyl)piperazin-1-yl)quinoline-3-carbaldehyde (4b) and 2-(4-(4-tert-butylphenylsulfonyl) piperazin-1-yl)quinoline-3-carbaldehyde (4c). These compounds have been characterized by FT-IR, ¹H-NMR, ¹³C-NMR and LCMS. Further, the structures of compounds 4b and 4c have been elucidated by single crystal X-ray diffraction studies. The asymmetric unit of 4b contains two molecules (A and B) and that of 4c contains one. The piperazine ring in both the molecules 4b and 4c has chair conformation and the aldehyde group is twisted with respect to the quinoline group, respectively, by 13.3 (3)°, 18.2 (3)° and 11.2 (3)° in Molecule A & B of 4b and 4c due to the bulky piperazinyl group present in the ortho position. The crystal structures of both features interactions of the type C-H…O, C-H…π_aryl and π_aryl… π_aryl, leading to a three-dimensional (3D) supramolecular architecture in 4b and a one-dimensional (1D) architecture in 4c. The various intermolecular interactions exhibited in 4b and 4c are well supported by Hirshfeld surface and fingerprint plots analysis. Further, the three compounds were evaluated for their in-silico antimicrobial activity. In-silico molecular docking studies were carried out in order to know the binding modes of the synthesized compounds with DNA Gyrase A and N-myristoyltranferase as target proteins for antibacterial and antifungal docking studies, respectively.     

Synthesis,characterization, and antibacterial activity of 6-Chloro-8-methyl-2-oxo-2H-chromene-3-carboxylic acid ethyl ester

The title compound was synthesized by reacting 2-hydroxy-4-methoxy-benzaldehyde with diethyl malonate in the presence of piperidine catalyst and ethanol as solvent. The chemical structure of the title compound was elucidated by elemental analysis, ¹H-NMR, and IR. The crystal structure was determined by X-ray diffraction data. It crystallizes in monoclinic crystal system, P2₁/c space group with unit cell parameters, a = 12.840(2) Å, b = 24.790(4) Å, c = 7.8544(13) Å, β = 98.035(5)°, V = 2475.5(7) ų, and Z = 8. The molecular and crystal structure of the title compound is stabilized by inter- and intramolecular interactions of the type C—H···O. The newly synthesized compound was screened for its antibacterial activity against two gram-positive and two gram-negative bacteria.     

Synthesis,characterization, single crystal X-ray diffraction and DFT studies of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate

The present study describes the synthesis, spectroscopic, and single crystal X-ray structural analysis of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate. The pyrazole ester of formula [C₁₃H₁₄N₂O₂] was prepared from the three-component one-pot condensation reaction of ethyl acetoacetate, N,N-dimethyldimethoxymethanamine, and phenyl hydrazine. The product was crystallized by using ethanol as solvent. The structure of the compound was confirmed by elemental analysis, Fourier transforms infrared (IR), thermogravimetric analysis, UV-visible (UV-Vis), ¹H NMR, and single-crystal X-ray diffraction studies. The gas-phase molecular geometry and the electronic structure-property of the molecule were calculated at the density functional theory. The frontier molecular orbitals, theoretical UV-Vis, and IR stretching vibrations were also reported. The compound crystallizes in the monoclinic system with the space group P2₁/c and Z = 4. The unit cell parameters are a = 12.141(3) Å, b = 13.934(4) Å, c = 7.2777(18) Å, and β = 97.816(14)⁰. The structure is stabilized by an intermolecular interaction of type C-H···O and the structure also involves C-H···π interactions.     

Design,synthesis and spectroscopic and crystallographic characterisation of novel functionalized pyrazole derivatives: biological evaluation for their cytotoxic,angiogenic and antioxidant activities

Research on Chemical Intermediates - The current study presents the synthesis of functionalized pyrazoles (18–29) through 3?+?2 annulation reaction of ethyl...