Acta Crystallographica Section C

Crystal Structure Communications

Volume 58, Part 8 (August 2002)

Acta Cryst. (2002). C58, o528-o532 [doi:10.1107/S0108270102011514]

(n-Nitrophenyl)acetonitrile, with n = 2, 3 and 4

S. Boitsov, J. Songstad and K. W. Törnroos

Abstract: The molecular structures of the three title nitro-substituted phenylacetonitriles, C₈H₆N₂O₂, at 123 K show that the molecules are linked together very differently. In the 2- and 4-nitro compounds, there are both OH and N_cyanoH interactions, whereas the crystal lattice of the 3-nitro compound is essentially built up by OH interactions. The O atoms seem to prefer the aromatic H atoms, while the cyano N atoms prefer the methylene H atoms. The phenyl-nitro torsion angles are -19.83 (13), -5.69 (12) and -2.88 (12)°, while the phenyl-cyanomethyl torsion angles are -62.27 (12), -147.99 (9) and -16.75 (14)° in the 2-, 3- and 4-NO₂-substituted compounds, respectively.

Formula: Three isomers of C₈H₆N₂O₂

Online 31 July 2002


	Structure factor file (CIF format) (122.6 kbytes) Contains datablock I

	Structure factor file (CIF format) (121.0 kbytes) Contains datablock II

	Structure factor file (CIF format) (122.3 kbytes) Contains datablock III

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