Crystal structure of 2,6-dinitroaniline. A study of the substituent effect on the ring bond angles in comparison with that on 2,4-dinitroaniline structure

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Abstract

The structure of 2,6-dinitroaniline has been established by X-ray crystallography from diffractometer data. C6H5N3O4 (Mr = 183.12) crystallizes in the monoclinic system, space group P21/n with a = 3.782(1), b = 27.729(2), c = 7.152(1) Å, β = 95.41(1)°, V = 746.7(4), Z = 4, Dc = 1.629 g cm-3 and μ(CuKα) = 11.7 cm-1. The structure has been solved by direct methods and refined to R = 0.056 for 1338 observed reflections. The substituent effect on the shape of the phenyl ring is compared to that observed for another dinitroaniline isomer (2,4-) reported by Prasad, Gabe and Le Page (Acta Crystallogr., Sect. B, 38 (1982) 674) using the geometrical substituent parameters suggested by Domenicano and Murray-Rust (Tetrahedron Lett., (1979 2283) for para-disubstituted benzene derivatives.

Original languageEnglish
Pages (from-to)315-320
Number of pages6
JournalJournal of Molecular Structure
Volume125
Issue number3-4
DOIs
Publication statusPublished - dec. 1984

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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