scholarly journals Synthesis, Characterisation, Crystal Structure, and Antimicrobial and Larvicidal Studies of [Cu(2,2′-bipy)2SO4]·3CH4N2O·2H2O

2015 ◽  
Vol 2015 ◽  
pp. 1-5
Author(s):  
Sundaramurthy Santha Lakshmi ◽  
Srinivasan Samundeeswari
Keyword(s):  
Crystal Packing ◽  
Intramolecular Hydrogen Bonding ◽  
Molar Conductance ◽  
Klebsiella Pneumonia ◽  
Single Crystal Xrd ◽  
Anopheles Subpictus ◽  
Monoclinic System ◽  
Trigonal Bipyramidal ◽  
Intramolecular Hydrogen ◽  
Distorted Trigonal Bipyramidal

A pentacoordinated mononuclear copper(II) complex, namely, bis(2,2′-bipyridine)sulphatecopper(II) urea trisolvate dihydrate, has been synthesised and characterised by molar conductance and UV-Vis and FTIR spectra. The structure of the complex was unambiguously confirmed by single crystal XRD. The complex crystallizes in monoclinic system, space group C2/c, with the values a = 20.155(4), b = 20.858(4), and c = 14.425(3) Å; α = 90.00°, β = 96.51°, and γ = 90.00°; V = 6025(2) Å3 and Z = 8. The Cu(II) ion is coordinated to four nitrogen atoms of two bidentate 2,2′-bipyridine ligands (bipy) and by one oxygen atom of the sulphate group and displays distorted trigonal bipyramidal geometry. The crystal packing is stabilized by inter- and intramolecular hydrogen bonding. The Cu(II) complex was screened for antimicrobial activity against Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia, Aspergillus niger, Aspergillus flavus, and Candida albicans. Larvicidal activity of the synthesized copper(II) complex was carried out against larvae of Culex quinquefasciatus and Anopheles subpictus.

Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole

2019 ◽  
Vol 75 (6) ◽  
pp. 942-953 ◽  
Author(s):  
Chinnasamy Kalaiarasi ◽  
Christy George ◽  
Rajesh G. Gonnade ◽  
Venkatesha R. Hathwar ◽  
Kumaradhas Poomani
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Topological Analysis ◽  
Intramolecular Hydrogen Bonding ◽  
Bond Critical Point ◽  
Monoclinic System ◽  
Electrostatic Properties ◽  
Negative Laplacian ◽  
Intramolecular Hydrogen

Metronidazole is a radiosensitizer; it crystallizes in the monoclinic system with space group P21/c. The crystal structure of metronidazole has been determined from high-resolution X-ray diffraction measurements at 90 K with a resolution of (sin θ/λ)max = 1.12 Å−1. To understand the charge-density distribution and the electrostatic properties of metronidazole, a multipole model refinement was carried out using the Hansen–Coppens multipole formalism. The topological analysis of the electron density of metronidazole was performed using Bader's quantum theory of atoms in molecules to determine the electron density and the Laplacian of the electron density at the bond critical point of the molecule. The experimental results have been compared with the corresponding periodic theoretical calculation performed at the B3LYP/6-31G** level using CRYSTAL09. The topological analysis reveals that the N—O and C—NO2 exhibit less electron density as well as negative Laplacian of electron density. The molecular packing of crystal is stabilized by weak and strong inter- and intramolecular hydrogen bonding and H...H interactions. The topological analysis of O—H...N, C—H...O and H...H intra- and intermolecular interactions was also carried out. The electrostatic potential of metronidazole, calculated from the experiment, predicts the possible electrophilic and nucleophilic sites of the molecule; notably, the hydroxyl and the nitro groups exhibit large electronegative regions. The results have been compared with the corresponding theoretical results.

scholarly journals Sodium selenite pentahydrate, Na2SeO3·5H2O

2013 ◽  
Vol 69 (11) ◽  
pp. i77-i78 ◽  
Author(s):  
Kurt Mereiter
Keyword(s):  
Crystal Structure ◽  
Sodium Selenite ◽  
Crystal Packing ◽  
Rotation Axis ◽  
The Other ◽  
Octahedral Coordination ◽  
Mirror Plane ◽  
Water Molecules ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal

In the crystal structure of Na2SeO3·5H2O [disodium selenate(IV) pentahydrate], two Se, two selenite O atoms and one water O atom are located on a mirror plane, and one water O atom is located on a twofold rotation axis. The coordination of one Na+cation is distorted trigonal bipyramidal, formed by three equatorial H2O ligands and two axial selenite O atoms. The other Na+cation has an octahedral coordination by six water molecules. The two independent SeO3groups form almost undistorted trigonal pyramids, with Se—O bond lengths in the range 1.6856 (7)–1.7202 (10) Å and O—Se—O angles in the range 101.98 (3)–103.11 (5)°, and both are μ2-O:O-bonded to a pair of Na+cations. Hydrogen bonds involving all water molecules and selenite O atoms consolidate the crystal packing. Although anhydrous Na2SeO3and Na2TeO3are isotypic, the title compound is surprisingly not isotypic with Na2TeO3·5H2O. In the tellurite hydrate, all Na+cations have an octahedral coordination and the TeO3groups are bonded to Na+onlyviaone of their three O atoms.

Komplexe Alkalimetall-carbonat-hydrogencarbonate mit fünffach koordiniertem Zink: NaA2{Zn2[H(CO3)2](CO3)2(H2O)2} mit A = K, Rb / Complex Alkalimetal-carbonates-hydrogencarbonates with Penta-Coordinated Zinc: NaA2{Zn2[H(CO3)2](CO3)2(H2O)2] with A = K, Rb

1995 ◽  
Vol 50 (8) ◽  
pp. 1185-1194 ◽  
Author(s):  
Yue Qing Zheng ◽  
Arnold Adam
Keyword(s):  
Crystal Structure ◽  
Water Molecules ◽  
Vibrational Modes ◽  
Two Dimensional ◽  
Simultaneous Presence ◽  
Monoclinic System ◽  
Rubidium Atoms ◽  
Trigonal Bipyramidal ◽  
Potassium Compound ◽  
Distorted Trigonal Bipyramidal

The new alkalimetal-hydrogenbis(carbonato)-bis(carbonato)complexes with penta-coordinated zinc atoms, NaA2{Zn2[H(CO3)2](CO3)2(H2O)2} with A = Kor Rb, crystallize in the monoclinic system, P21/n (no. 14), Z = 2 with a = 1057,9(1), b = 1102,2(1), c = 514,9(1) pm, β = 92,94(1)°, VEZ = 599,6(2) · 106 pm3, R = 0,052, Rw = 0,029 for the potassium compound and with a = 1068,2(2), b = 1131,6(4), c = 518,6(1) pm, β = 92,07(1)°, VEZ = 626,4(4)·106 pm3, R = 0,050, Rw = 0,028 for the rubidium compound. These compounds are the first to be structurally characterized with a simultaneous presence of discrete [H(CO3)2]3-and CO32- anions. The crystal structure of the isostructural compounds contains two-dimensional infinite {Zn2[H(CO3)2](CO3)2(H2O)2} layers parallel [1 0 1] with zinc coordinated in a slightly distorted trigonal-bipyramidal geometry. The layers are held together by hydrogen bonds from water molecules to oxygen atoms of the carbonato groups in adjacent layers. Potassium or rubidium atoms are located between the layers, and sodium atoms in smaller vacancies within the layers. The hydrogen bond of the [H(CO3)2]3- anion is very short, O···O: 247,4(2) pm (K) and 246,9(5) pm (Rb). The carbonate groups in both compounds exhibit significant deviations from D3h symmetry in accordance with the vibrational modes observed in the IR spectra. The thermal behaviour of the potassium compound is also reported.

scholarly journals A dimeric copper coumarin complex: synthesis and crystal structure of [{Cu(4-methyl-7-(salicylideneamino)coumarin)2}2]

2008 ◽  
Vol 6 (2) ◽  
pp. 319-323 ◽  
Author(s):  
Elham Aazam ◽  
Amel EL Husseiny ◽  
Peter Hitchcock ◽  
Jemila Alshehri
Keyword(s):  
Complex Molecule ◽  
Molar Conductance ◽  
The Other ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
Trigonal Bipyramidal ◽  
Phenolic Oxygen ◽  
Binuclear Copper Complex ◽  
Parallel Arrangement ◽  
Distorted Trigonal Bipyramidal

AbstractA binuclear copper complex [{Cu(L)2}2], C68H48Cu2N4O12C (where L is 4-methyl-7-(salicylideneamino)coumarin), has been synthesized and characterized using elemental analysis, molar conductance measurements, and infrared, ultraviolet and ESR spectrosopy. The molecular structure of title compound, determined by single-crystal X-ray diffraction studies, reveals that the two symmetric Cu(L)2 units are associated into a dimer by rather long Cu...O bonds. The Cu(II) ions are bridged via the phenolic oxygen of one of the monomers and have distorted trigonal bipyramidal conformation geometry. Within each monomer the two methylsubstituted coumarin skeletons are trans to one another, but adopt a parallel arrangement with respect to the other monomer. Only half of the complex molecule can be found in the asymmetric unit, Z′ = 0.5, the other half is generated by the symmetry centre.

catena-Poly[[(2,9-dimethyl-1,10-phenanthroline-κ2 N,N′)lead(II)]-di-μ-2-hydroxybenzoato-κ3 O 1,O 1′:O 2;κ3 O 2:O 1,O 1′]

2007 ◽  
Vol 63 (11) ◽  
pp. m2678-m2678 ◽  
Author(s):  
Xiao-Peng Xuan ◽  
Pei-Zheng Zhao
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Intramolecular Hydrogen Bonding ◽  
Polymeric Chain ◽  
Π Interactions ◽  
Intramolecular Hydrogen ◽  
Hydroxy Groups

In the title polymeric comound, [Pb(C7H5O3)2(C14H12N2)] n , the PbII atom is located on a twofold rotation axis and is coordinated by two N atoms from one 2,9-dimethyl-1,10-phenanthroline (dmphen) ligand and six O atoms from four 2-hydroxybenzoate anions. The compound forms a zigzag polymeric chain along the c axis through bridging hydroxy groups of two 2-hydroxybenzoate ligands. The crystal packing is stabilized by the intramolecular hydrogen bonding and π–π interactions between dmphen rings of neighboring molecules, with a distance between the ring planes of 3.385 (3) Å.

scholarly journals Aquabis[N′-(1,3-dithiolan-2-ylidene)-2-hydroxybenzohydrazidato(0.5−)-κ2 N′,O]sodium(I)

2012 ◽  
Vol 68 (6) ◽  
pp. m827-m828
Author(s):  
Chahra Bouchameni ◽  
Chahrazed Beghidja ◽  
Adel Beghidja ◽  
Mehdi Boutebdja
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Negative Charge ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Sodium Complex ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal

The title compound, [Na(C10H9.5N2O2S2)2(H2O)], is a molecular sodium complex with N′-(1,3-dithiolan-2-yl)-2-hydroxybenzohydrazide ligands with the negative charge spread evenly over both, and a water molecule. The NaI ion coordination is distorted trigonal–bipyramidal, formed by two N and three O atoms, with the NaI ion lying on a twofold rotation axis. Intramolecular N—H...O hydrogen bonds occur. Molecules pack as discrete units and the crystal packing is stabilized by strong O—H...O hydrogen bonds, which give rise to chains along [010]; the chains are interlinked by strong O—H...O hydrogen bonds.

scholarly journals Crystal structure of tetrakis[μ-3-carboxy-1-(1,2,4-triazol-4-yl)adamantane-κ2 N 1:N 2]tetrafluoridodi-μ2-oxido-dioxidodisilver(I)divanadium(V) tetrahydrate

2019 ◽  
Vol 75 (6) ◽  
pp. 808-811 ◽  
Author(s):  
Ganna A. Senchyk ◽  
Andrey B. Lysenko ◽  
Eduard B. Rusanov ◽  
Kostiantyn V. Domasevitch
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Functional Group ◽  
Crystal Packing ◽  
Water Molecules ◽  
Coordination Environment ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal Coordination ◽  
Acid Functional Group ◽  
Distorted Trigonal Bipyramidal

The crystal structure of the title molecular complex, [Ag2{VO2F2}2(C13H17N3O2)4]·4H2O, supported by the heterofunctional ligand tr-ad-COOH [1-(1,2,4-triazol-4-yl)-3-carboxyadamantane] is reported. Four 1,2,4-triazole groups of the ligand link two AgI atoms, as well as AgI and VV centres, forming the heterobimetallic coordination cluster {AgI 2(VVO2F2)2(tr)4}. VV exists as a vanadium oxofluoride anion and possesses a distorted trigonal–bipyramidal coordination environment [VO2F2N]. A carboxylic acid functional group of the ligand stays in a neutral form and is involved in hydrogen bonding with solvent water molecules and VO2F2 − ions of adjacent molecules. The extended hydrogen-bonding network is responsible for the crystal packing in the structure.

N-tert-Butyl-N′-[5-cyano-2-(4-methylphenoxy)phenylsulfonyl]urea, a new TXA2receptor antagonist

2013 ◽  
Vol 69 (8) ◽  
pp. 901-903
Author(s):  
Sylvie-Mireille Bambi-Nyanguile ◽  
Peter Mangwala Kimpende ◽  
Bernard Pirotte ◽  
Luc Van Meervelt
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Theoretical Calculations ◽  
Intramolecular Hydrogen Bonding ◽  
Asymmetric Unit ◽  
Dimer Formation ◽  
Compound C ◽  
Structural Database ◽  
Intramolecular Hydrogen

The title compound, C19H21N3O4S, crystallizes in the space groupP2/cwith two molecules in the asymmetric unit. The conformation of both molecules is very similar and is mainly determined by an intramolecular N—H...O hydrogen bond between a urea N atom and a sulfonyl O atom. The O and second N atom of the urea groups are involved in dimer formationviaN—H...O hydrogen bonds. The intramolecular hydrogen-bonding motif and conformation of the C—SO2—NH(C=O)—NH—C fragment are explored and compared using the Cambridge Structural Database and theoretical calculations. The crystal packing is characterized by π–π stacking between the 5-cyanobenzene rings.

scholarly journals Crystal structure and Hirshfeld surface analysis of aquabis(nicotinamide-κN1)bis(2,4,6-trimethylbenzoato-κO)zinc

2017 ◽  
Vol 73 (9) ◽  
pp. 1348-1352 ◽  
Author(s):  
Tuncer Hökelek ◽  
Gülçin Şefiye Aşkın ◽  
Safiye Özkaya ◽  
Hacali Necefoğlu
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Rotation Axis ◽  
Complex Molecule ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Trigonal Bipyramidal ◽  
Distorted Trigonal Bipyramidal Coordination ◽  
Distorted Trigonal Bipyramidal

The asymmetric unit of the title complex, [Zn(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex molecule, and the ZnIIcation and the water O atom lie on a twofold rotation axis. The ZnIIcation is coordinated by two carboxylate O atoms of the two symmetry-related 2,4,6-trimethylbenzoate (TMB) anions and by the water O atom at distances of 2.0311 (16) and 2.076 (2) Å to form a slightly distorted trigonal–planar arrangement, while the distorted trigonal–bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2.2066 (19) Å in the axial positions. In the crystal, molecules are linkedviaintermolecular N—H...O and O—H...O hydrogen bonds withR22(12),R33(10) andR33(16) ring motifs, forming a double-column structure running along thec-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (58.4%), H...C/C...H (20.3%) and H...O/O...H (18.3%) interactions.

scholarly journals Schiff bases derived from hydroxyaryl aldehydes: molecular and crystal structure, tautomerism, quinoid effect, coordination compounds

2010 ◽  
Vol 29 (2) ◽  
pp. 117 ◽  
Author(s):  
Anita Blagus ◽  
Dominik Cinčić ◽  
Tomislav Friščić ◽  
Branko Kaitner ◽  
Vladimir Stilinović
Keyword(s):  
Schiff Base ◽  
Schiff Bases ◽  
Coordination Compounds ◽  
Crystal Packing ◽  
Structural Characteristics ◽  
Intramolecular Hydrogen Bonding ◽  
Vast Number ◽  
Structural Database ◽  
Intramolecular Hydrogen ◽  
Schiff Base Metal Complexes

During the last 50 years a vast number of structural studies on Schiff bases derived from hydroxyaryl aldehydes and their coordination compounds have been undertaken. In this review we present a systematic and brief overview of the most important discoveries and achievements accomplished in this field. The occurrence of Schiff bases (and their complexes) derived from nine most commonly used hydroxyaryl aldehydes in the Cambridge Structural Database (CSD) has been investigated. Keto-enol tautomerism and intramolecular hydrogen bonding in salicylaldimines and naphthaldimines is discussed, with a comment of the most common errors in determining the correct tautomeric form. Also, the interrelationship of crystal packing and the substituents on the Schiff base is studied. Finally, we give a short overview of conformational differences between free Schiff bases and Schiff bases bonded to metal ions as well as some structural characteristics of Schiff base metal complexes.

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