61 research outputs found
Driving NHC organocatalysis on water through hydrophobic hydration for the synthesis of diverse heterocycles and carbocycles
No full textSynthesis and in vitro antibacterial, antifungal, anti-proliferative activities of novel adamantane-containing thiazole compounds
No full textA series of (Z)-N-(adamantan-1-yl)-3,4-diarylthiazol-2(3H)-imines (5a-r) was synthesized via condensation of 1-(adamantan-1-yl)-3-arylthioureas (3a-c) with various aryl bromomethyl ketones (4a-f). The structures of the synthesized compounds were characterized by (1)H NMR, (13)C NMR and by X-ray crystallography. The in vitro inhibitory activities of the synthesized compounds were assessed against a panel of Gram-positive and Gram-negative bacteria, and pathogenic fungi. Compounds 5c, 5g, 5l, 5m, and 5q displayed potent broad-spectrum antibacterial activity, while compounds 5a and 5o showed activity against the tested Gram-positive bacteria. Compounds 5b, 5l and 5q displayed potent antifungal activity against Candida albicans. In addition, the synthesized compounds were evaluated for anti-proliferative activity towards five human tumor cell lines. The optimal anti-proliferative activity was attained by compounds 5e and 5k which showed potent inhibitory activity against all the tested cell lines. Molecular docking analysis reveals that compounds 5e and 5k can occupy the positions of NAD cofactor and the histone deacetylase inhibitor EX527 at the active site of SIRT1 enzyme
Crystal structure of bis(4-acetylanilinium) tetrachloridomercurate(II)
No full textThe structure of the title salt, (C8H10NO)2[HgCl4], is isotypic with that of the cuprate(II) and cobaltate(II) analogues. The asymmetric unit contains one 4-acetylanilinium cation and one half of a tetrachloridomercurate(II) anion (point group symmetry m). The Hg—Cl distances are in the range 2.4308 (7)–2.5244 (11) Å and the Cl—Hg—Cl angles in the range of 104.66 (2)–122.94 (4)°, indicating a considerable distortion of the tetrahedral anion. In the crystal, cations are linked by an intermolecular N—H...O hydrogen-bonding interaction, leading to a C(8) chain motif with the chains extending parallel to the b axis. There is also a π–π stacking interaction with a centroid-to-centroid distance of 3.735 (2) Å between neighbouring benzene rings along this direction. The anions lie between the chains and interact with the cations through intermolecular N—H...Cl hydrogen bonds, leading to the formation of a three-dimensional network structure
Editorial: Experimental and theoretical investigation of non-covalent interactions in potential bioactive compounds
No full textCrystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid
No full textNonlinear optical (NLO) activity of the compound (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-l-oxo-3phenylpropan-2-yl)amino] prop-2-enoic add is investigated experimentally and theoretically using X-ray crystallography and quantum chemical calculations. The NLO activity is confirmed by both powder Second Harmonic Generation (SHG) experiment and first hyper polarizability calculation. The title compound displays 8 fold excess of SHG activity when compared with the standard compound KDP. The gas phase geometry optimization and vibrational frequencies calculations are performed using density functional theory (DFT) incorporated in B3LYP with 6-311G++ (d,p) basis set. The title compound crystallizes in non-centrosymmetric space group P21. Moreover, the crystal structure is primarily stabilized through intramolecular N-H center dot center dot center dot O and O-H center dot center dot center dot O hydrogen bonds and intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions. These intermolecular interactions are analyzed and quantified using Hirshfeld surface analysis and PIXEL method. The detailed vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes. (C) 2015 Elsevier B.V. All rights reserved.Peer reviewe
Crystal structure of poly[[μ2-diaqua-diaqua-μ2-l-proline-κ2O:O′-strontium] dibromide]
No full textIn the title coordination polymer, {[Sr(C5H9NO2)(H2O)4]Br2}n, the proline molecule exists in a zwitterionic form with one of the ring C atoms disordered over two sites [site-occupancy factors = 0.57 (6):0.43 (6)]. The SrII ion is nine-coordinated by six water O atoms, two monodentate and two μ2-bridging, and three carboxylate O atoms of the proline ligands, with two bridging [Sr—O range = 2.524 (4)–2.800 (5) Å]. In the crystal, there is no direct interaction between the proline molecules. However, the proline and water molecules associate with the bromide counter-anions through a number of intermolecular O—H...Br and N—H...Br hydrogen-bonding interactions, giving a three-dimensional supramolecular structure
Investigation of inclusion complexation of acetaminophen with pillar [5]arene: UV–Vis, NMR and quantum chemical study
No full textCrystal Packing Modulation of the Strength of Resonance-Assisted Hydrogen Bonds and the Role of Resonance-Assisted Pseudoring Stacking in Geminal Amido Esters: Study Based on Crystallography and Theoretical Calculations
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