CoII-catalysed synthesis of N-(4-methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine hemihydrochloride monohydrate

The title compound, C14H12N4O2 · 0.5HCl · H2O or H(C14H12N4O2)2+ · Cl − · 2H2O, arose from the unexpected cyclization of isonicotinoyl-N-phenyl hydrazine carbothioamide catalysed by cobalt(II) acetate. The organic molecule is almost planar and a symmetric N...H+...N hydrogen bond links two of them together, with the H atom lying on a crystallographic twofold axis. The extended structure features N — H...O and O — H...Cl hydrogen bonds, which generate [001] chains. Weak C — H...Cl interactions cross-link the chains. The chloride ion has site symmetry 2. The major contributions to the Hirshfeld surface are from H...H (47.1%), Cl...H/H...Cl (total 10.8%), O...H/H...O (7.4%) and N...H/H...N (6.7%) interactions.

Source: Acta Crystallographica Section E - March 12, 2024 Category: Chemistry Authors: Gautam, R.N. Sonkar, S.P. Yadav, S. Nath, P. Bharty, M.K. Tags: 1,3,4-oxadiazole cyclo-desulfurization Hirshfeld surface analysis crystal structure research communications Source Type: research