Crystal Structure of 3,6,6-Tri¬methyl-4-Oxo-1-(Pyridin-2-Yl)-4,5,6,7-Tetra¬hydro-1H-Indazol-7-Aminium Chloride and Its Monohydrate
Acta Crystallographica. Section E: Crystallographic Communications 2017
Anatolijs Mišņovs, Alvis Mengots, Māris Turks

The title compounds, C15H19N4O+·Cl− and C15H19N4O+·Cl−·H2O, obtained in attempts to synthesize metal complexes using tetra­hydro­indazole as a ligand, were characterized by NMR, IR and X-ray diffraction techniques. The partially saturated ring in the tetra­hydro­indazole core adopts a sofa conformation. An intra­molecular N—H⋯N hydrogen bond formed by the protonated amino group and the N atom of the pyridyl substituent is found in the first structure. In the hydro­chloride, the organic moieties are linked by two N—H⋯Cl− hydrogen bonds, forming a C(4) graph-set. In the hydrate crystal, a Cl− anion and a water mol­ecule assemble the moieties into infinite bands showing hydrogen-bond patterns with graph sets C(6), R64(12) and R42(8). Organic moieties form π–π stacked supra­molecular structures running along the b axis in both structures.


Keywords
crystal structure; tetra­hydro­indazole; tetra­hydro­indazolone; hydro­chloride; hydrate
DOI
10.1107/S205698901701667X
Hyperlink
http://journals.iucr.org/e/issues/2017/12/00/eb2002/

Mišņovs, A., Mengots, A., Turks, M. Crystal Structure of 3,6,6-Tri¬methyl-4-Oxo-1-(Pyridin-2-Yl)-4,5,6,7-Tetra¬hydro-1H-Indazol-7-Aminium Chloride and Its Monohydrate. Acta Crystallographica. Section E: Crystallographic Communications, 2017, Vol.73, pp.1931-1936. ISSN 2056-9890. Available from: doi:10.1107/S205698901701667X

Publication language
English (en)
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