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1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline
In the title molecule, C(22)H(21)N(3), the isoquinoline ring is almost planar [maximum deviation = 0.046 (1) Å] and makes dihedral angles of 52.01 (4) and 14.61 (4)° with the pyrazole and phenyl rings, respectively. The phenyl ring and the pyrazole ring are twisted by 44.20 (6)° with respect to eac...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3007459/ https://www.ncbi.nlm.nih.gov/pubmed/21588367 http://dx.doi.org/10.1107/S1600536810028059 |
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author | Khan, F. Nawaz Manivel, P. Roopan, S. Mohana Hathwar, Venkatesha R. Akkurt, Mehmet |
author_facet | Khan, F. Nawaz Manivel, P. Roopan, S. Mohana Hathwar, Venkatesha R. Akkurt, Mehmet |
author_sort | Khan, F. Nawaz |
collection | PubMed |
description | In the title molecule, C(22)H(21)N(3), the isoquinoline ring is almost planar [maximum deviation = 0.046 (1) Å] and makes dihedral angles of 52.01 (4) and 14.61 (4)° with the pyrazole and phenyl rings, respectively. The phenyl ring and the pyrazole ring are twisted by 44.20 (6)° with respect to each other. The terminal C atoms of both of the ethyl groups attached to the pyrazole ring are disordered over two sites with occupancy ratios of 0.164 (7):0.836 (7) and 0.447 (16):0.553 (16). A weak intramolecular C—H⋯N contact may influence the molecular conformation. The crystal structure is stabilized by C—H⋯π contacts involving the phenyl and pyrazole rings, and by π–π stacking interactions involving the pyridine and benzene rings [centroid–centroid distance = 3.5972 (10) Å]. |
format | Text |
id | pubmed-3007459 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30074592010-12-30 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline Khan, F. Nawaz Manivel, P. Roopan, S. Mohana Hathwar, Venkatesha R. Akkurt, Mehmet Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title molecule, C(22)H(21)N(3), the isoquinoline ring is almost planar [maximum deviation = 0.046 (1) Å] and makes dihedral angles of 52.01 (4) and 14.61 (4)° with the pyrazole and phenyl rings, respectively. The phenyl ring and the pyrazole ring are twisted by 44.20 (6)° with respect to each other. The terminal C atoms of both of the ethyl groups attached to the pyrazole ring are disordered over two sites with occupancy ratios of 0.164 (7):0.836 (7) and 0.447 (16):0.553 (16). A weak intramolecular C—H⋯N contact may influence the molecular conformation. The crystal structure is stabilized by C—H⋯π contacts involving the phenyl and pyrazole rings, and by π–π stacking interactions involving the pyridine and benzene rings [centroid–centroid distance = 3.5972 (10) Å]. International Union of Crystallography 2010-07-21 /pmc/articles/PMC3007459/ /pubmed/21588367 http://dx.doi.org/10.1107/S1600536810028059 Text en © Khan et al. 2010 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Khan, F. Nawaz Manivel, P. Roopan, S. Mohana Hathwar, Venkatesha R. Akkurt, Mehmet 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline |
title | 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline |
title_full | 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline |
title_fullStr | 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline |
title_full_unstemmed | 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline |
title_short | 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline |
title_sort | 1-(3,5-diethyl-1h-pyrazol-1-yl)-3-phenylisoquinoline |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3007459/ https://www.ncbi.nlm.nih.gov/pubmed/21588367 http://dx.doi.org/10.1107/S1600536810028059 |
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