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....
| Main Authors: | , , |
|---|---|
| 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 |
| _version_ | 1818958610554683392 |
|---|---|
| author | Anatoly Mishnev Alvis Mengots Māris Turks |
| author_facet | Anatoly Mishnev Alvis Mengots Māris Turks |
| author_sort | Anatoly Mishnev |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-20T11:28:29Z |
| format | Article |
| id | doaj.art-7e81783c1f94456082fbaaf470c66841 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-12-20T11:28:29Z |
| publishDate | 2017-12-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-7e81783c1f94456082fbaaf470c668412022-12-21T19:42:17ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902017-12-0173121931193610.1107/S205698901701667Xeb2002Crystal structure of 3,6,6-trimethyl-4-oxo-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-7-aminium chloride and its monohydrateAnatoly Mishnev0Alvis Mengots1Māris Turks2Latvian Institute of Organic Synthesis, Aizkraukles Str. 21, Riga LV-1006, LatviaInstitute of Technology of Organic Chemistry, Faculty of Materials Science and Applied Chemistry, Riga Technical University, P. Valdena Str. 3, Riga LV-1048, LatviaInstitute of Technology of Organic Chemistry, Faculty of Materials Science and Applied Chemistry, Riga Technical University, P. Valdena Str. 3, Riga LV-1048, LatviaThe 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.http://scripts.iucr.org/cgi-bin/paper?S205698901701667Xcrystal structuretetrahydroindazoletetrahydroindazolonehydrochloridehydrate |
| spellingShingle | Anatoly Mishnev Alvis Mengots Māris Turks 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 Acta Crystallographica Section E: Crystallographic Communications crystal structure tetrahydroindazole tetrahydroindazolone hydrochloride hydrate |
| 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 | crystal structure tetrahydroindazole tetrahydroindazolone hydrochloride hydrate |
| url | http://scripts.iucr.org/cgi-bin/paper?S205698901701667X |
| work_keys_str_mv | AT anatolymishnev crystalstructureof366trimethyl4oxo1pyridin2yl4567tetrahydro1hindazol7aminiumchlorideanditsmonohydrate AT alvismengots crystalstructureof366trimethyl4oxo1pyridin2yl4567tetrahydro1hindazol7aminiumchlorideanditsmonohydrate AT maristurks crystalstructureof366trimethyl4oxo1pyridin2yl4567tetrahydro1hindazol7aminiumchlorideanditsmonohydrate |