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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, C(15)H(19)N(4)O(+)·Cl(−) and C(15)H(19)N(4)O(+)·Cl(−)·H(2)O, 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 a...

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Autores principales: Mishnev, Anatoly, Mengots, Alvis, Turks, Māris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5730255/
https://www.ncbi.nlm.nih.gov/pubmed/29250418
http://dx.doi.org/10.1107/S205698901701667X
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author Mishnev, Anatoly
Mengots, Alvis
Turks, Māris
author_facet Mishnev, Anatoly
Mengots, Alvis
Turks, Māris
author_sort Mishnev, Anatoly
collection PubMed
description The title compounds, C(15)H(19)N(4)O(+)·Cl(−) and C(15)H(19)N(4)O(+)·Cl(−)·H(2)O, 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), R (6) (4)(12) and R (4) (2)(8). Organic moieties form π–π stacked supra­molecular structures running along the b axis in both structures.
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spelling pubmed-57302552017-12-15 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 Mishnev, Anatoly Mengots, Alvis Turks, Māris Acta Crystallogr E Crystallogr Commun Research Communications The title compounds, C(15)H(19)N(4)O(+)·Cl(−) and C(15)H(19)N(4)O(+)·Cl(−)·H(2)O, 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), R (6) (4)(12) and R (4) (2)(8). Organic moieties form π–π stacked supra­molecular structures running along the b axis in both structures. International Union of Crystallography 2017-11-24 /pmc/articles/PMC5730255/ /pubmed/29250418 http://dx.doi.org/10.1107/S205698901701667X Text en © Mishnev et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Mishnev, Anatoly
Mengots, Alvis
Turks, Māris
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
title 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_short 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
title_sort 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
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5730255/
https://www.ncbi.nlm.nih.gov/pubmed/29250418
http://dx.doi.org/10.1107/S205698901701667X
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