Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Synthesis and crystal structure of a solvated CoIII complex with 2-hydroxy-3-methoxybenzaldehyde thiosemicarbazone ligands

ABSTRACT: The synthesis, crystal structure and spectroscopic characterization of the novel and, according to our knowledge the first to be obtained in crystalline form, CoIII complex with a multidentate NSO-containing mixed-ligand − 2-hydroxy-3-methoxybenzaldehyde thiosemicarbazone – is reported. The title CoIII complex, bis[bis(2-hydroxy-3-methoxybenzaldehyde thiosemicarbazonato)cobalt(III)] dithionate–dimethylformamide–methanol (1/4/3), [Co(C9H10N3O2S)2]2(S2O6)·4C3H7NO·3CH3OH, with monodeprotonated 2-hydroxy-3-methoxybenzaldehyde thiosemicarbazone as ligands crystallizes in the space group P

SUBMITTER: Rusanova J

PROVIDER: S-EPMC8587980 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal, molecular structure and Hirshheld surface analysis of 5-hydroxy-3,6,7,8-tetramethoxyflavone

Project description:5-Hydroxy-3,6,7,8-tetramethoxyflavone was isolated from a butanol extract of the herb Scutellaria nepetoides M. Pop. and its structure has been established by X-ray crystallographic analysis. The title compound (systematic name: 5-hydroxy-3,6,7,8-tetramethoxy-2-phenyl-4H-chromen-4-one), C19H18O7, is a flavone that was isolated from a butanol extract of the herb Scutellaria nepetoides M. Pop. The flavone molecule is almost planar, with a dihedral angle between the planes of the benzopyran-4-one group and the attached phenyl ring of 6.4?(4)°. The 5-hydroxy group forms a strong intramolecular hydrogen bond with the carbonyl group, resulting in a six-membered hydrogen-bonded ring. The crystal structure has triclinic (P

| S-EPMC7643244 | biostudies-literature

Crystal structure of a mixed solvated form of amoxapine acetate.

Project description:The mixed solvated salt 4-(2-chloro-dibenzo[b,f][1,4]oxazepin-11-yl)piperazin-1-ium acetate-acetic acid-cyclo-hexane (2/2/1), C17H17ClN3O(+)·C2H3O2 (-)·C2H4O2·0.5C6H12, crystallizes with one mol-ecule of protonated amoxapine (AXPN), an acetate anion and a mol-ecule of acetic acid together with half a mol-ecule of cyclo-hexane. In the centrosymmetric crystal, both enanti-omers of the protonated AXPN mol-ecule stack alternatively along [001]. Acetate anions connect the AXPN cations through N-H?O hydrogen bonding in the [010] direction, creating a sheet lying parallel to (100). The acetic acid mol-ecules are linked to the acetate anions via O-H?O hydrogen bonds within the sheets. Within the sheets there are also a number of C-H?O hydrogen bonds present. The cyclo-hexane solvent mol-ecules occupy the space between the sheets.

| S-EPMC4384552 | biostudies-literature

Synthesis and crystal structures of a bis(3-hydroxy-cyclohex-2-en-1-one) and two hexahydroquinoline derivatives.

Project description:The title compound I, 2,2?-[(2-nitrophenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-enone), C23H27NO6, features a 1,3-ketone–enol conformation which is stabilized by two intramolecular hydrogen bonds. The most prominent intermolecular interactions in compound I are C—H?O hydrogen bonds, which link molecules into a two-dimensional network parallel to the (001) plane and a chain perpendicular to (11). Both title compounds II, ethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C23H29NO6, and III, ethyl 4-(anthracen-9-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C29H29NO3, share the same structural features, such as a shallow boat conformation of the dihydropyridine group and an orthogonal aryl group attached to the dihydropyridine. Intermolecular N—H?O bonding is present in the crystal packing of both compound II and III.

| S-EPMC7001840 | biostudies-literature

Crystal structure of a 1,1,2,2-tetra-chloro-ethane-solvated hydrazinecarbo-thio-amide compound.

Project description:The title compound, [(1-{4-[2-(2,4-di-hydroxy-phen-yl)diazen-1-yl]phen-yl}ethyl-idene)amino]-thio-urea, 1,1,2,2-tetra-chloro-ethane monosolvate, C15H15N5O2S·C2H2Cl4, was prepared from 4-(4-acetyl-phenyl-diazendi-yl)resorcinol and thio-semicarbazide and recrystallized from mixed solvents of tetra-chloro-ethane and n-hexane. 1H NMR and X-ray diffraction data are in support of the thione tautomeric form. The X-ray analysis shows the mol-ecule crystallizes as a zwitterion, with proton transfer from the nominal phenol to the azide group; the N-N bond length is 1.291?(5)?Å, and an intra-molecular N-H?O hydrogen bond is formed. In the crystal, N-H?O, N-H?N and O-H?S hydrogen bonds connect the mol-ecules into a three-dimensional network. The tetra-chloro-ethane solvent mol-ecules are linked to this network through weak C-H?O linkages.

| S-EPMC5588558 | biostudies-literature

An Oxalate-Bridged Copper(II) Complex Combining Monodentate Benzoate, 2,2'-bipyridine and Aqua Ligands: Synthesis, Crystal Structure and Investigation of Magnetic Properties.

Project description:A dinuclear copper(II) complex of formula [{Cu(bipy)(bzt)(OH2)}2(?-ox)] (1) (where bipy = 2,2'-bipyridine, bzt = benzoate and ox = oxalate) was synthesised and characterised by diffractometric (powder and single-crystal XRD) and thermogravimetric (TG/DTG) analyses, spectroscopic techniques (IR, Raman, electron paramagnetic resonance spectroscopy (EPR) and electronic spectroscopy), magnetic measurements and density functional theory (DFT) calculations. The analysis of the crystal structure revealed that the oxalate ligand is in bis(bidentate) coordination mode between two copper(II) centres. The other four positions of the coordination environment of the copper(II) ion are occupied by one water molecule, a bidentate bipy and a monodentate bzt ligand. An inversion centre located on the ox ligand generates the other half of the dinuclear complex. Intermolecular hydrogen bonds and ?-? interactions are responsible for the organisation of the molecules in the solid state. Molar magnetic susceptibility and field dependence magnetisation studies evidenced a weak intramolecular-ferromagnetic interaction (J = +2.9 cm-1) between the metal ions. The sign and magnitude of the calculated J value by density functional theory (DFT) are in agreement with the experimental data.

| S-EPMC7221668 | biostudies-literature

Structure determination using the method of continuous variation: lithium phenolates solvated by protic and dipolar aprotic ligands.

Project description:The method of continuous variation (MCV) was used in conjunction with (6)Li NMR spectroscopy to characterize four lithium phenolates solvated by a range of solvents, including N,N,N',N'-tetramethylethylenediamine, Et2O, pyridine, protic amines, alcohols, and highly dipolar aprotic solvents. Dimers, trimers, and tetramers were observed, depending on the precise lithium phenolate-solvent combinations. Competition experiments (solvent swaps) provide insights into the relative propensities toward mixed solvation.

| S-EPMC3759316 | biostudies-literature

Synthesis and crystal structure of a new chiral α-aminooxime nickel(II) complex

Project description:The reaction of a nickel precursor with an enantiomerically pure amino-oxime issued from (R)-limonene led to the formation of bis[κ3N,N,N-(aminooxime)-μ-chlorido]dichlorodinickel as a new dinuclear nickel complex. A dinuclear nickel complex with (S)-limonene based aminooxime ligand has been isolated and its crystal structure determined. The resolved structure of dichloridobis{(2S,5R)-2-methyl-5-(prop-1-en-2-yl)-2-[(pyridin-2-yl)methylamino]cyclohexan-1-one oxime}dinickel(II), [Ni2Cl2(C16H23ClN3O)2], at 100 K has monoclinic (P21) symmetry. The two NiII ions in the dinuclear complex are each coordinated in a distorted octahedral environment by three nitrogen atoms, a terminal chloride and two μ bridging chlorides. Each oxime ligand is coordinated to nickel(II) by the three nitrogen atoms, leading to two five-membered chelate rings, each displaying an envelope conformation. In the crystal, numerous intermolecular and intramolecular hydrogen bonds lead to the formation of a three-dimensional network structure.

| S-EPMC8587986 | biostudies-literature

Crystal structure of homodinuclear platinum complex containing a metal-metal bond bridged by hydride and phosphide ligands.

Project description:In the title compound, μ-di-phenyl-phosphido-μ-hydrido-bis-[bromido-(tri-phenyl-phosphane-κP)platinum(II)] diethyl ether monosolvate, [Pt2Br2(C12H10P)H(C18H15P)2]·C4H10O or [Pt2(μ-H)(μ-PPh2)Br2(PPh3)2]·(C2H5)2O, the PtII atoms are coordinated in a distorted square-planar arrangement, with one hydrido and one phosphido ligand bridging in a trans position. In the lattice, C-H⋯·O and C-H⋯π interactions are present. This complex has a total number of 32 electrons, 16 electrons for each PtII atom. One of the Br atoms is disordered over two positions in a 0.92:0.08 ratio.

| S-EPMC6038636 | biostudies-literature

Crystal structure of bovine CD1b3 with endogenously bound ligands.

Project description:The CD1 family of Ag-presenting molecules is able to display lipids to T cells by binding them within a hydrophobic groove connected to the protein surface. In particular, the CD1b isotype is capable of binding ligands with greatly varying alkyl chain lengths through a complex network of interconnected hydrophobic pockets. Interestingly, mycobacterial lipids such as glucose monomycolate exclusively bind to CD1b. We determined the crystal structure of one of the three expressed bovine CD1b proteins, CD1b3, in complex with endogenous ligands, identified by mass spectrometry as a mixture of phosphatidylcholine and phosphatidylethanolamine, and analyzed the ability of the protein to bind glycolipids in vitro. The structure reveals a complex binding groove architecture, similar to the human ortholog but with consequential differences. Intriguingly, in bovine CD1b3 only the A', C' and F' pockets are present, whereas the T' pocket previously described in human CD1b is closed. This different pocket conformation could affect the ability of boCD1b3 to recognize lipids with long acyl chains such as glucose monomycolate. However, even in the absence of a T' tunnel, bovine CD1b3 is able to bind mycolates from Rhodococcus ruber in vitro.

| S-EPMC3000671 | biostudies-literature

Synthesis and crystal structure of a new coordination polymer based on lanthanum and 1,4-phenyl-enedi-acetate ligands.

Project description:Reaction in gel between the sodium salt of 1,4-phenyl-enedi-acetic acid (Na2C10O4H8-Na2 p-pda) and lanthanum chloride yields single crystals of the three-dimensional coordination polymer poly[[tetra-aqua-tris-(?-1,4-phenyl-enedi-acetato)-dilanthanum(III)] octa-hydrate], {[La2(C10H8O4)3(H2O)4]·8H2O}?. The LaIII coordination polyhedron can be described as a slightly distorted monocapped square anti-prism. One of the two p-pda2- ligands is bound to four LaIII ions and the other to two LaIII ions. Each LaIII atom is coordinated by five ligands, thereby generating a metal-organic framework with potential porosity properties.

| S-EPMC6399701 | biostudies-literature