Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 4 (April 2013)


organic compounds



lh5591 scheme

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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