Synthesis and crystal structure of the adduct between 2-pyridyl-selenyl chloride and isobutyro-nitrile.

The reaction between 2-pyridyl-selenenyl chloride and isobutyro-nitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-seleno-diazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selena-diazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+·Cl-, in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se⋯Cl-⋯H-Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (ωB97XD/6-311++G** level of theory).

Synthesis, crystal structure and Hirshfeld surface analysis of di-µ2-iodido-bis-[(2,2'-bi-quinoline-κ2 N,N')copper(I)].

The mol-ecular and crystal structures of the title compound, [Cu2I2(C18H12N2)2], were examined by single-crystal X-ray diffraction and Hirshfeld surface analysis. The Cu atom is coordinated in a distorted tetra-hedral geometry by two N atoms from the 2,2'-bi-quinoline ligands and the two µ2-bridging iodide ligands. The mol-ecules are in contact via π-π-stacking inter-actions. Hirshfeld surface analysis showed that the most important contributions to the inter-molecular inter-actions are H⋯H (39.7%), H⋯I/I⋯H (17.8%), C⋯H/H⋯C (17.5%), C⋯C (16.5%), N⋯C/C⋯N (3.9%) and N⋯H/H⋯N (3.5%).

Unexpected synthesis and crystal structure of N-{2-[2-(2-acetyl-ethen-yl)phen-oxy]eth-yl}-N-ethenyl-4-methyl-benzene-sulfonamide.

The title compound, C21H23NO4S, obtained by alkaline treatment of 1,5-bis-(1-phen-oxy)-3-aza-pentane at moderate heating, is a N-tosyl-ated secondary vinyl-amine. An intra-molecular S=O⋯H-C hydrogen bond generates a 13-membered ring. The benzalacetone moiety adopts a trans conformation with respect to the C=C double bond, which is slightly longer than usual due to the conjugation with a neighbouring acetyl group. Theoretical predictions of potential biological activities were performed, suggesting that the title compound can inhibit gluconate 2-de-hydrogenase (85% probability), as well as to act as a mucomembranous protector (73%).