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A novel acetate bridged lanthanide complex [Pr(CH3COO) (AIP)(H2O)2]n.nH2O (PAIT) (H2AIP=5-aminoisophthalic acid) has been synthesized at room temperature by gel diffusion technique using hydro silica gel and structurally characterized by single crystal X-ray diffraction (CIF file CCDC no. 1857252). The title compound crystallizes in monoclinic space group, P21/c with a=10.5618(8) Å, b =12.1510(9) Å, c =10.7510(9) Å, α =90°, β =94.696(6)°, γ=90°. The Pr3+ ion has been coordinated by O9 donor sets to form distorted tricapped triagonal prism geometry. Its structure features a 3D polymeric network possessing 'S' shaped hydrophilic pores. [ABSTRACT FROM AUTHOR]

The title compound, C17H17N3O, crystallizes with two independent molecules in the asymmetric unit. The semicarbazone moieties of these independent molecules (I and II) are essentially planar [maximum deviation of 0.042 (1) Å in molecule I and 0.041 (1) Å in molecule II], with the terminal phenyl rings twisted away from the mean plane of the semicarbazone moiety, making dihedral angles of 60.26 (8) and 28.76 (9)° in molecule I and 31.07 (9) and 35.45 (8)° in molecule II. The molecules both exhibit an E configuration with respect to the C＝C and azomethine C＝N bonds. In the crystal, two classical N--H...O hydrogen-bonding interactions are present between the two molecules, forming a centrosymmetric dimer, while a weak C--H...O nonclassical hydrogen-bonding interaction, with a donor-acceptor distance of 3.476 (2) Å, interconnects two neighbouring centrosymmetric dimers to form a cage-like structure. These cage structures are interconnected by weak C--H...π interactions with an H...π distance of 2.790 Å, forming supramolecular chains along the c-axis direction. [ABSTRACT FROM AUTHOR]

Metal carboxylates possess wide range of intriguing structural topologies due to their diverse ligational behavior of carboxylate group. Two new polymorphs of monomeric complex, [Ca(dga)(H2O)5].H2O (1) and the three-dimensional metal-organic framework, [Ba(dga)(H2O)] (2) (dgaH2 = diglycolic acid) have been grown by gel diffusion technique at room temperature. Colourless transparent crystals were obtained within one week. Single crystal X-ray diffraction study reveals that the title compounds crystallized in monoclinic P21/n in 1 and orthorhombic system with space group Pnma in 2. The monomeric units, CaO8 interact each other via extensive hydrogen bonding among the coordinated and the lattice water molecules with the carboxylate oxygen atoms to form a 2D supramolecular sheet like structure in 1. The adjacent BaO8 polyhedra are connected by diglycolate ligand forming the 3D frame work with porous architecture in 2. Elemental analysis, FTIR, UV-Visible, thermogravimetric, powder X-ray diffraction and solid state photoluminescence studies were also carried out. [ABSTRACT FROM AUTHOR]

A 2D barium complex formulated as [Ba(C6H4NO3)(Cl)(H2O)]n was successfully synthesized by gel diffusion technique using hydrosilica gel medium at room temperature. Single crystal X-ray diffraction studies confirm that the complex is triclinic with space group P1 and exhibits a 2D framework by the interconnection of oxobridge and chlorobridge in alternative layers. The unit cell dimensions are a = 5.7737(2)Å, b = 6.8503(2)Å, c = 11.5378(4)Å, α = 106.432(2)°, β = 100.644(2)°, γ = 93.049(2)°. The crystal structure is further stabilized by a 3D one through a pair of N-H ... O intermolecular hydrogen bonds to form R2²(8) ring motifs. Each barium cation is nine coordinated to form distorted tricapped trigonal prism geometry. The gel grown crystals were characterized by several physico-chemical techniques including elemental analysis, FT-IR, UV-Visible spectral studies, powder X-ray diffraction and thermogravimetry. [ABSTRACT FROM AUTHOR]

A novel 2D metal--organic framework poly DL-aspartatolead(II)hemihydrate has been successfully grown by single gel diffusion technique. Sodium metasilicate was employed for gel preparation. Single crystal X-ray diffraction study reveals that the title compound crystallizes in monoclinic crystal system with space group C2/c. The compound possesses a ladder shaped framework with hydrophobic 1D channels and the lattice water molecules are entrapped in Pb2O2 rings. The various functional groups present were identified by FT-IR spectral analysis. The molecular formula of the grown crystals was obtained by elemental analysis. The optical absorption range of the compound was analyzed by UV-Visible absorption studies. The thermogravimetric studies of the compound were also carried out. [ABSTRACT FROM AUTHOR]

A novel proton transfer compound, 8-hydroxyquinolinium oxalate monohydrate was synthesised by solid state grinding of 8-hydroxyquinoline and oxalic acid. The resulting compound is characterised by single crystal X-ray diffraction (SXRD), FT-IR, UV-Visible, TG/DTG, DTA and DSC analyses. The compound crystallizes in monoclinic crystal system with space group P21/n. The carboxylate oxygen O 2 which acts as a tetrafurcated acceptor of four hydrogen bonds is the main feature of the crystal structure. The molecules are linked together by O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. Carbonyl-carbonyl interactions play a crucial role in stabilising the crystal packing. Hirshfeld surface analysis and the associated finger print plots facilitates the comparison of intermolecular interactions. The nature of charge density distribution and topological parameters of the proton transfer region N 1 -H 1A ⋯O 2 hydrogen bond reveals that the bond has considerable covalent character. Natural Bond Orbital (NBO) has been extended to analyse the nature and strength of intermolecular interactions. Topology analysis using ELF and LOL reveals electron localisation and depletion regions. ADMET analysis reveals that the compound satisfies Lipinski's rule of five and drug likeness. Antibacterial activity was screened against 3 g positive - Bacillus subtilis, Enterococcus faecalis, Staphylococcus aureus and 2 g negative strains- Klebsiella pneumonia and Salmonella typhi by employing disc diffusion method., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2023 The Authors.)

The title compound, C 17 H 17 N 3 O, crystallizes with two independent mol-ecules in the asymmetric unit. The semicarbazone moieties of these independent mol-ecules (I and II) are essentially planar [maximum deviation of 0.042 (1) Å in mol-ecule I and 0.041 (1) Å in mol-ecule II], with the terminal phenyl rings twisted away from the mean plane of the semicarbazone moiety, making dihedral angles of 60.26 (8) and 28.76 (9)° in mol-ecule I and 31.07 (9) and 35.45 (8)° in mol-ecule II. The mol-ecules both exhibit an E configuration with respect to the C=C and azomethine C=N bonds. In the crystal, two classical N-H⋯O hydrogen-bonding inter-actions are present between the two mol-ecules, forming a centrosymmetric dimer, while a weak C-H⋯O non-classical hydrogen-bonding inter-action, with a donor-acceptor distance of 3.476 (2) Å, inter-connects two neighbouring centrosymmetric dimers to form a cage-like structure. These cage structures are inter-connected by weak C-H⋯π inter-actions with an H⋯π distance of 2.790 Å, forming supra-molecular chains along the c- axis direction.

A simple and efficient procedure was employed for the synthesis of N'-(1,4-naphtho-quinone-2-yl) isonicotinohydrazide (NIH) by the reaction of 2-hydroxy-1,4-naphthaquinone (lawsone) and isonicotinoyl hydrazine in methanol using ultrasonic irradiation. Lawsone is the principal dye, isolated from the leaves of henna (Lawsonia inermis). Structural modification was done on the molecule aiming to get a more active derivative. The structure of the parent compound and the derivative was characterized by elemental analyses, infrared, electronic, (1)H, (13)C NMR and GC-MS spectra. The fluorescence spectral investigation of the compound was studied in DMSO and ethanol. Single crystal X-ray diffraction studies reveal that NIH crystallizes in monoclinic space group. The DNA cleavage study was monitored by gel electrophoresis method. The synthesized compound was found to have significant antioxidant activity against DPPH radical (IC50=58 μM). The in vitro cytotoxic studies of the derivative against two human cancer cell lines MCF-7 (human breast cancer) and HCT-15 (human colon carcinoma cells) using MTT assay revealed that the compound exhibited higher cytotoxic activity with a lower IC50 value indicating its efficiency in killing the cancer cells even at low concentrations. These results suggest that the structural modifications performed on lawsone could be considered a good strategy to obtain a more active drug., (Copyright © 2014. Published by Elsevier B.V.)

The mol-ecule of the title compound, C14H13N3O, adopts an E conformation with respect to the azomethine C=N bond, and is roughly planar, with an r.m.s. deviation of the non-H atoms from the least-squares plane of 0.100 (2) Å and a dihedral angle between the terminal benzene rings of 5.74 (12)°. An intramolecular N-H⋯N hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked by the pairs of N-H⋯O hydrogen bonds into centrosymmetric dimers. Dimers related by translation along [010] form slanted stacks, the shortest C⋯C inter-molecular distance within the stack being 3.283 (3) Å. Weak C-H⋯π inter-actions link the stacks into a three-dimensional structure.

Diaquasuccinatocadmium(II) hemihydrate (DSCH) single crystals were grown successfully by single gel diffusion technique at room temperature. Block shaped crystals of size 11 mm × 6 mm × 3 mm have been obtained in 24 days. The grown crystals were colorless and transparent. The crystalline nature and reflection planes of the sample were confirmed by the powder X-ray diffraction technique. The crystal structure of the DSCH crystal was determined by single crystal X-ray diffraction technique. According to microanalytical results the formula of the crystal is [Cd(C(4)H(4)O(4))H(2)O](2)·0.5H(2)O. Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) studies were used to confirm the presence of various functional groups in the crystal. The thermal behavior of the crystal was studied by simultaneous TGA-DTA methods in nitrogen atmosphere. The mechanical strength of the grown crystal was estimated by Vickers microhardness test. The dielectric behavior of the sample was also studied., (Copyright © 2012 Elsevier B.V. All rights reserved.)