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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...

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Autores principales: Khan, F. Nawaz, Manivel, P., Roopan, S. Mohana, Hathwar, Venkatesha R., Akkurt, Mehmet
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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].
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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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