Crystal structure of 3,6,6-trimethyl-4-oxo-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-7-aminium chloride and its monohydrate

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....

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Bibliographic Details
Main Authors: Anatoly Mishnev, Alvis Mengots, Māris Turks
Format: Article
Language:English
Published: International Union of Crystallography 2017-12-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
Online Access:http://scripts.iucr.org/cgi-bin/paper?S205698901701667X
Description
Summary: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.
ISSN:2056-9890