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2,4,6-Trinitro-phenyl 4-chloro-benzoate.


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, mol-ecules are linked by weak C-H?O hydrogen bonds, forming a three-dimensional network.

SUBMITTER: Moreno-Fuquen R 

PROVIDER: S-EPMC3629618 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

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2,4,6-Trinitro-phenyl 4-chloro-benzoate.

Moreno-Fuquen Rodolfo R   Mosquera Fabricio F   Ellena Javier J   Tenorio Juan C JC   De Simone Carlos A CA  

Acta crystallographica. Section E, Structure reports online 20130323 Pt 4


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 benz  ...[more]

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