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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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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. |
format | Online Article Text |
id | pubmed-5730255 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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