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Khan, Nawaz F and Manivel, P and Roopan, Mohana S and Hathwar, Venkatesha R and Akkurt, Mehmet (2010) 1-(3,5-Diethyl-1H-pyrazol-1-yl)-3-phenylisoquinoline. In: Acta Crystallographica Section E, 66 (Part 8). O2063-U1614.

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In the title molecule, C22H21N3, the isoquinoline ring is almost planar maximum deviation = 0.046 (1) A] and makes dihedral angles of 52.01 (4) and 14.61 (4)degrees with the pyrazole and phenyl rings, respectively. The phenyl ring and the pyrazole ring are twisted by 44.20 (6)degrees 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...pi contacts involving the phenyl and pyrazole rings, and by pi-pi stacking interactions involving the pyridine and benzene rings centroid-centroid distance = 3.5972 (10) A].

Item Type: Journal Article
Publication: Acta Crystallographica Section E
Publisher: International Union of Crystallography
Additional Information: Copyright of this article belongs to International Union of Crystallography.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 28 Oct 2010 06:14
Last Modified: 28 Oct 2010 06:14
URI: http://eprints.iisc.ac.in/id/eprint/33466

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