1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline

F Nawaz Khan,P Manivel,Mehmet Akkurt,S Mohana Roopan,Venkatesha R Hathwar

doi:10.1107/s1600536810028059

Abstract

In the title molecule, C22H21N3, 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].

Highlights

In the title molecule, C22H21N3, 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
C atoms of both of the ethyl groups attached to the pyrazole ring are disordered over two sites with occupancy ratios of
The crystal structure is stabilized by C—H

Summary

Data collection

17963 measured reflections a Organic and Medicinal Chemistry Research Laboratory, Organic Chemistry. Key indicators: single-crystal X-ray study; T = 295 K; mean (C–C) = 0.002 Å; disorder in main residue; R factor = 0.044; wR factor = 0.130; data-to-parameter ratio = 12.8. C22H21N3, 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. C atoms of both of the ethyl groups attached to the pyrazole ring are disordered over two sites with occupancy ratios of. The crystal structure is stabilized by C—H contacts involving the phenyl and pyrazole rings, and by – stacking interactions involving the pyridine and benzene rings [centroid–centroid distance = 3.5972 (10) Å]

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