Crystal structure of the enol form of 1-(4-nitrophenyl)butane-1,3-dione

Abstract

The crystal structure of the title compound has been determined from three-dimensional, X-ray diffraction data collected by counter methods. The compound crystallizes in the orthorhombic space group P2₁2₁2₁ and has cell dimensions a= 3.864(2), b= 10.384(2), and c= 24.342(5)Å, Z= 4. The structure was solved by tangent refinement methods and refined by full-matrix least-squares to R 0.092 (0.049 for observed reflections) for 846 reflections. Interatomic distances and angles indicate that the enol tautomer is present. The two cabon–oxygen and the two carbon–carbon bond lengths in the enol ring are equivalent suggesting that the strong, intramolecular hydrogen bond [O ⋯ O 2.457(4)Å] is symmetric or statistically disordered. The dihedral angle between the phenyl and enol groups is 10.1°.