The crystal and molecular structures of N-phenyl-4-nitrobenzylamine, N-phenyl-4-nitrophenethylamine, and N-methyl-N-p-tolyl-4-nitrophenethylamine.

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The crystal and molecular structures of N-phenyl-4-nitrobenzylamine (1), N-phenyl-4-nitrophenethylamine (2), and N-methyl-N-p-tolyl-4-nitrophenethylamine (3) have been determined by the X-ray method. The crystals of 1 are monoclinic, P21/n, a=16.924(1), b=8.792(1), c=7.642(1) Å, β=91.59(1)°, V=1136.8(1) Å3, Z=4, Dx=1.334 Mg m−3. 2 is triclinic, P\bar1, a=15.106(1), b=9.573(1), c=9.427(1) Å, α=113.22(1), β=91.27(1), γ=83.61(1)°, V=1244.7(2) Å3, Z=4, Dx=1.293 Mg m−3. 3 is trigonal, P31, a=b=8.435(1), c=17.758(1) Å, α=β=90°, γ=120°, V=1094.2 Å3, Z=3, Dx=1.231 Mg m−3. The final R values are 0.064, 0.059, and 0.045 for 1625, 3606, and 1131 observed reflections of 1, 2, and 3, respectively. About the amino-methylene N–C bond the phenyl group is trans to C for the molecules of 1 and 2, while in 3 the phenyl group is gauche to C about the N–C bond. The nitrophenyl plane of 3 is stacked on the p-toluidino plane of the neighbouring molecule alternately with the mean distance of 3.40 Å. The presence of the intermolecular CT interaction of 3 has been confirmed by the electronic absorption spectra of these compounds in the solid state.
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