Collect. Czech. Chem. Commun.
1988, 53, 301-307
https://doi.org/10.1135/cccc19880301
Structure of 5-nitro-2-methylbenzoic acid: ortho Effect of the methyl group
Bernard Tinanta, Jean-Paul Declercqa, Maurice Van Meersschea and Otto Exnerb
a Laboratoire de chimie physique et de cristallographie Université Catolique de Louvain, 1348 Louvain la Neuve, Belgium
b Institute of Organic Chemistry and Biochemistry Czechoslovak Academy of Sciences, 166 10 Prague 6, Czechoslovakia
Abstract
The X-ray structure of the title compound was determined: Mr = 181.15, triclinic, P1, a = 7.628(2) Å, b = 10.475(3) Å, c = 10.522(2) Å, α = 90.61(2)°, β = 98.19(2)°, γ = 76.41(2)°, V = 808.6(4) Å3, Z = 4, Dx = 1.49 g cm-3, CuKα, λ = 1.5418 Å, μ = 10.57 cm-1, F(000) = 376, T = 291 K, R = 0.049 for 1 713 observed reflections. The deformations induced by the steric effect of the ortho-methyl group are discussed in some detail. They are partly different from those commonly considered, in particular the carboxyl group is coplanar with the benzene ring.
