Crystal structures of six complexes of phosphane chalcogenides R¹R²R³PE (R = tert-butyl or iso­propyl, E = S or Se) with the metal halides MX₂ (M = Pd or Pt, X = Cl or Br), two halochalcogenyl­phospho­nium derivatives (^tBu₂ⁱPrPEBr)₂[Pd₂Br₆] and one hydrolysis product

Various compounds involving tri­alkyl­phosphane chalcogenides (or their derivatives) and palladium or platinum dihalides were structurally characterized and their intra- and inter­molecular inter­actions and metrical parameters were analysed. General comments on the SFAC command are also included.

Supra­molecular assembly of mebendazolium and di­hydrogen phosphate ions in a new anthelmintic salt

A new mebendazolium di­hydrogen phosphate phospho­ric acid solid compound was obtained. As expected, the mebendazolium cation and the di­hydrogen phosphate anion assemble in the solid state in an R₂²(8) hydrogen-bond-driven supra­molecular motif.

Synthesis and structure of 2-oxo-2H-chromen-4-yl 4-bromo­benzoate: work carried out as part of the CNRS AFRAMED project

In the title compound, the dihedral angle between the chromen-2-one ring system and the bromo­benzene ring is 10.29 (6)°. In the crystal, the mol­ecules are connected through C—H⋯O hydrogen bonds and π–π stacking inter­actions.

Crystal structure of catena-poly[[[tetra­aquacobalt(II)]-μ₂-1,5-di­hydroxy­naphthalene-2,6-di­carboxyl­ato] di­methyl­formamide disolvate]

The asymmetric unit of the title compound, {[Co(C₁₂H₆O₆)(H₂O)₄]·2C₃H₇NO}_n or {[Co(H₂dondc)(H₂O)₄]·2DMF}_n, comprises half of a Co^II ion, half of a 1,5-di­hydroxy­naphthalene-2,6-di­carboxyl­ate dianion (H₂dondc²⁻), two water mol­ecules and a di­methyl­formamide (DMF) mol­ecule. The key feature of the structure is a three-dimensional hydrogen-bonding network that consists of one-dimensional (1D) coordination chains built up by CoO₆ octa­hedra bridged by H₂dondc²⁻ ligands and inter­chain O–H⋯O hydrogen-bonding inter­actions.

Crystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking studies of 4′-(benz­yloxy)-[1,1′-biphen­yl]-3-carb­oxy­lic acid

The title mol­ecule was studied by single-crystal X-ray analysis to determine its mol­ecular structure and investigate the inter­actions present. Theoretical (obtained by DFT) and experimental parameters were compared. In addition, Hirshfeld surface analysis and mol­ecular docking studies were performed for the title compound as a ligand and the SARS-Covid-2 (PDB ID:8BEC) protein, specifically the Omicron variant.

Synthesis and structure of 1,1′,1′′-[(2-bromo­eth­oxy)methane­tri­yl]tri­benzene and 1,1′,1′′-[(2-iodoeth­oxy)methane­tri­yl]tri­benzene

Both compounds crystallized from a saturated solution in THF by slow vapour diffusion of n-hexane in the monoclinic space group P2₁/c. While the two independent mol­ecules in the asymmetric unit of 1,1′,1′′-[(2-iodo­eth­oxy)methane­tri­yl]tri­benzene show no close contacts to other mol­ecules, in the structure of 1,1′,1′′-[(2-bromo­eth­oxy)methane­tri­yl]tri­benzene the mol­ecules inter­act with each other by C—H⋯π contacts.

Synthesis and crystal structure of 5,10-dihy­droxy-9-meth­oxy-2,2-di­methyl-12-(2-methyl­but-3-en-2-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one

Methyl­ation of the natural product macluraxanthone yielded its meth­oxy analog, which was characterized by a suite of spectroscopic and crystallographic techniques.

Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyano­thio­phen-3-yl)-[1,2,4]selena­diazolo[4,5-a]pyridin-4-ium chloride

The title compound was produced by the reaction between 3,4-di­cyano­thio­phene and 2-pyridyl­selenyl chloride and isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen inter­actions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing.

Synthesis and crystal structures of five fluorinated diphenidine derivatives

The crystal structures of five fluorinated diphenidine mol­ecules obtained as their hydro­chloride salts are reported.

Crystal structure of 1-[(4-chloro­phen­yl)di­phenylyl­meth­yl]-3-(tri­fluoro­meth­yl)-1H-pyrazole

The title pyrazole derivative, which exhibits multiple inter­molecular non-covalent inter­actions, was synthesized by the reaction of 3-(tri­fluoro­meth­yl)-1H-pyrazole with chloro­(4-chloro­phen­yl)methyl­ene)di­benzene in the presence of K₂CO₃ in tetra­hydro­furan.

Crystal structure and Hirshfeld-surface analysis of the pesticide etoxazole

The crystal structure of the insecticide/acaricide etoxazole is presented along with a Hirshfeld surface analysis of inter­molecular inter­actions present in the crystal structure.

CuBr₂ complexes with 3,5-disubstituted pyridine ligands

Compounds 1 and 2 are similar coordination polymers of bibromide bridged chains of Cu^II ions with 3,5-disubstituted pyridine mol­ecules in the axial sites. The chains lie parallel to the a axis and are linked into a tri-periodic network via non-classical hydrogen bonds.

Synthesis, crystal structure and Hirshfeld analysis of a novel supra­molecular compound [Co(tsc)₃]₂[Co(cit)₂](NO₃)₄·4H₂O

The mol­ecular and crystal structures of the coordination compound [Co(tsc)₃]₂[Co(cit)₂](NO₃)₄·4H₂O are reported. Fingerprint plots were generated to investigate various inter­molecular inter­actions.

Synthesis, crystal structure, Hirshfeld surface and crystal void analysis of 4-fluoro­benzo[c][1,2,5]selena­diazol-1-ium chloride

Charge-assisted chalcogen bonds with Se⋯Cl separations of 2.883 (2) and 3.030 (2) Å aggregate the title compound into a supra­molecular dimer.

Crystal structure, Hirshfeld surface, DFT, mol­ecular docking of 1-[(6-tert-butyl-2-oxo-2H-chromen-4-yl)meth­yl]-4,4-di­methyl­piperidine-2,6-dione and cytotoxic effects on breast cancer (MDA-MB 231), human alveolar basal epithelial (A549) cell lines

The title compound was synthesized by S_N2 reaction of bromo­methyl coumarin with 4,4-di­methyl­piperidine-2,6-dione. Its crystal structure was determined and a Hirshfeld surface analysis was performed along with DFT, mol­ecular docking and biological activity studies.

Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4′-[(4-bromobenzo­yl)­oxy]bi­phenyl-4-carboxyl­ate: a compound with bromine⋯oxygen contacts

Br⋯O contacts between neighboring mol­ecules are present in the crystal of the title compound. Its photophysical properties were estimated by solvatochromic method.