Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 4 (April 2013)

organic compounds

Acta Cryst. (2013). E69, o570    [ doi:10.1107/S1600536813007332 ]

2,4,6-Trinitro­phenyl 4-chloro­benzoate

R. Moreno-Fuquen, F. Mosquera, J. Ellena, J. C. Tenorio and C. A. De Simone

Abstract: In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 63.46 (5)°. The dihedral angles between the benzene ring and its nitro groups are 12.78 (16)° for the first ortho, 28.4 (4) and 17.4 (4)° for the second (disordered) ortho and 3.58 (16)° for the para nitro group. The central ester moiety, -C-(C=O)-O-, is essentially planar (r.m.s. deviation for all non-H atoms = 0.0229 Å) and forms dihedral angles of 7.37 (14)° with the chloro-substituted benzene ring and 69.85 (6)° with the trinitro-substituted benzene ring. One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39. In the crystal, mol­ecules are linked by weak C-H...O hydrogen bonds, forming a three-dimensional network.

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