2,4,6-Trinitrophenyl 4-chlorobenzoate

Rodolfo Moreno-Fuquen,Javier Ellena,Fabricio Mosquera,Carlos A De Simone,Juan C Tenorio

doi:10.1107/s1600536813007332

Rodolfo Moreno-Fuquen, Javier Ellena + Show 3 more

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https://doi.org/10.1107/s1600536813007332

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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.

Highlights

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
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 ortho and 3.58 (16) for the para nitro group
One of the nitro groups was refined as disordered over two sets of sites with fixed site occupancies of 0.61 and 0.39

Summary

Nonius KappaCCD diffractometer

Refinement a Departamento de Quımica – Facultad de Ciencias, Universidad del Valle, Apartado. 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. 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. Molecules are linked by weak C—H O hydrogen bonds, forming a threedimensional network

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Crystal data

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