Establishing Composition of Solid Solution Based on Single Crystal and Powder X-ray Measurement: The Case of Halogenated Bismuth(III) Complexes with Acetophenone-4-methyl-3-thiosemicarbazone.

New bismuth (III) complexes with acetophenone-4-methyl-3-thiosemicarbazone (L) and halogens (Cl and Br) in both bridging and terminal positions have been synthesized and structurally characterized using single-crystal X-ray diffraction. The pure complexes (Cl or Br) were found to be highly isostructural, which motivated our attempts to create solid solutions of these complexes. A series of such compounds was prepared using various procedures and stoichiometries.

Group VA Aromatic Thiosemicarbazone Complexes: Synthesis, Characterization, Biological Activity, and Topological Studies.

The antiproliferative and antibacterial activities of thiosemicarbazones increase markedly with the presence of metal ions. One of the factors determining the activity of metal thiosemicarbazone complexes is the coordination structure. In this study, the biological effects of new antimony (III) and bismuth (III) thiosemicarbazone complexes with different binding modes and geometrical structures were demonstrated.

Solid-to-solid polymorphic phase transitions in two isostructural Bi(III) complexes with 1-phenylethyl-N-ethylthiosemicarbazide and halogens.

Two isostructural (in room temperature) complexes of Bi(III) with halogens and sulfur ligands have been investigated in terms of the solid-to-solid phase transitions indicated by temperature. Both chloride and bromide (X) complexes of the general formula (µ-X)-(BiXL) exhibit some phase transitions between 100 and 333 K, which, apart from the numerous similarities, show significant differences, which have been noted and analyzed in detail in this paper by using different techniques, i.e.

New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2.

In this study, polynuclear Cu(II) complex , Mn(II) and Mn(III) complex have been prepared with a Schiff base ligand derived from 2-Hydroxy-3-methoxybenzaldehyde with 2-amino-2-methyl-1-propanol. The compounds were characterized by elemental analysis, FT-IR, and UV-Vis spectroscopy. The molecular and crystal structures of were determined by the single-crystal x-ray diffraction technique.

Synthesis, characterization, and biological properties of mono-, di- and poly-nuclear bismuth(III) halide complexes containing thiophene-2-carbaldehyde thiosemicarbazones.

In order to investigate the coordination chemistry and pharmacological applications of bismuth compounds, a series of new bismuth(III) halide thiosemicarbazone complexes were synthesized. The reactions of thiophene-2-carbaldehyde-N-substituted thiosemicarbazones with bismuth(III) halides resulted in the formation of the {[[BiCl(η-S-Httsc)].Cl][BiCl(μ-Cl)(η-S-Httsc)]} (1), {[BiCl(η-S-Htmtsc)].

Weak intermolecular interactions in a series of biologically active 4'-methylthio-trans-stilbenes.

The crystal structures of nine methoxy-substituted 4'-methylthiostilbenes, which are potential inhibitors of human recombinant cytochrome P450 enzymes, were determined. These compounds included two mono-methoxy-substituted derivatives: 2-methoxy-4'-methylthio-trans-stilbene {systematic name: 1-[(E)-2-(2-methoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene} (1) and 3-methoxy-4'-methylthio-trans-stilbene (2), both CHOS; four dimethoxy derivatives: 2,3-dimethoxy-4'-methylthio-trans-stilbene (3), 2,5-dimethoxy-4'-methylthio-trans-stilbene (4), 3,5-dimethoxy-4'-methylthio-trans-stilbene (5) and 2,4-dimethoxy-4'-methylthio-trans-stilbene (6), all CHOS; and three trimethoxy compounds: 2,4,5-trimethoxy-4'-methylthio-trans-stilbene (7), 3,4,5-trimethoxy-4'-methylthio-trans-stilbene (8) and 2,4,6-trimethoxy-4'-methylthio-trans-stilbene (9), all CHOS. The geometries of the compounds in the crystal structures were compared with those found during docking studies at the active site of the receptor, and some relevant differences were identified.

Two Tautomers of Thiobarbituric Acid in One Crystal: The Experimental Charge Density Perspective.

High-quality crystals of a certain polymorphic form of thiobarbituric acid containing both keto and enol tautomers in the asymmetric unit were obtained. High-resolution X-ray diffraction data up to sinθ/λ = 1.0 Å were collected and subsequently successfully used for the refining of the multipolar model of electron density distribution.

Weak Intermolecular Interactions in a Series of Bioactive Oxazoles.

The intermolecular interactions in a series of nine similar 4,5-phenyl-oxazoles were studied on the basis of crystal structures determined by X-ray diffraction. The crystal architectures were analyzed for the importance and hierarchies of different, weak intermolecular interactions using three approaches: the geometrical characteristics, topological analysis (for the model based on the transfer of multipolar parameters), and energetics of the molecule-molecule interactions. The geometries of the molecules were quite similar and close to the typical values.

When solvent becomes reactant: a study of 6-aminothiocytosine derivatives.

The dissolution of 6-aminothiocytosine in common solvents (such as methanol, dimethyl sulfoxide and dichloromethane) under alkaline conditions is shown to afford new compounds with a 6-aminothiocytosine skeleton: 2,2'-disulfanediylbis(pyrimidine-4,6-diamine) (1), CHNS, 2,2'-[methanediylbis(sulfanediyl)]bis(pyrimidine-4,6-diamine) (2), CHNS, 2-[(methoxymethyl)sulfanyl]pyrimidine-4,6-diamine (3), CHNOS, and poly[(μ-4,6-diaminopyrimidine-2-sulfinato)potassium(I)] (4), [K(CHNOS)]. The crystal architectures of these compounds are found to be strongly influenced by extensive hydrogen-bond networks, although some individual features are also observed. Specifically, 1 is characterized by very short C-H.

Two new polymorphic forms of combretastatin A-4, an antitumour agent.

Two new polymorphic forms of combretastatin A-4 {systematic name: 2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol, CHO, CA-4}, an inhibitor of tubulin polymerization at the colchicine binding site, were identified. A number of crystallization attempts led to the orthorhombic form, with two molecules in the asymmetric part of the unit cell; obtaining a different form required the experiment to be moved to another laboratory. None of the attempts resulted in the monoclinic form described earlier.

Solvent influence on the crystal packing of 6-aminothiocytosine.

The crystal structures of 6-aminothiocytosine (systematic name: 4,6-diamino-1,2-dihydropyrimidine-2-thione, DAPMT, CHNS), its hemihydrate (0.5HO) and its dimethylformamide (DMF, CHNO) monosolvate were compared, and the influence of the type of solvent on the supramolecular motifs was analysed. In all three crystal structures, there are two symmetry-independent molecules (A and B), and these molecules are connected by three relatively short and directional hydrogen bonds to form chains of alternating A and B molecules.

Structural and Thermal Studies of New Triphenyltin Complexes.

Crystal and molecular structures of new triorganotin complexes have been determined via X-ray diffraction. These complexes include, among others, the second polymorph of PhSn(thiocytosine), the double complex salt PhSn(methimazole)·PhSnCl, and five-coordinated triphenyltin chloride with methimazole, tetrahydopyrimidine-2-thione, dimethylformamide, and dimethyl sulfoxide. Hirshfeld surface analysis allowed for better visualization and precise pinpointing of the differences between polymorphs as well as easier analysis of intermolecular interactions.