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1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenyl-isoquinoline.

ABSTRACT: In the title mol-ecule, 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 intra-molecular C-H?N contact may influence the mol-ecular conformation. The crystal structure is stabilized by C-H?? contacts involving the phenyl and pyrazole rings, and by ?-? stacking inter-actions involving the pyridine and benzene rings [centroid-centroid distance = 3.5972?(10)?Å].

SUBMITTER: Khan FN 

PROVIDER: S-EPMC3007459 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

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1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenyl-isoquinoline.

Khan F Nawaz FN   Manivel P P   Roopan S Mohana SM   Hathwar Venkatesha R VR   Akkurt Mehmet M  

Acta crystallographica. Section E, Structure reports online 20100721 Pt 8

In the title mol-ecule, 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 int  ...[more]

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