Aliakbar Dehno Khalaji - Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
Salar Hafez Goran - Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
Sepideh Mehrani - Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran
Karla Fejfarova - Institute of Physic of the Czech Academy of Sciences, Na Slovance ۲, ۱۸۲ ۲۱ Prague ۸, Czech Republic

In this paper, the structure of a new 16-membered macrocyclic Schiff base compound N,N′-(3,3′-dimethoxy-2,2′-(propane-1,3-diyldioxy)dibenzylidene)propane-1,3-diamine, C22H26N2O4 (1), derived from 1,3-propanediamine and 3,3′-dimethoxy-2,2′-(propane-1,3-diyldioxy)dibenzaldehyde has been studied by single crystal X-ray diffraction, DFT calculations at B3LYP/6-31G** and FT-IR spectroscopy. The title compound crystallizes in the monoclinic space group P21/n with unit cell parameters: a = 16.3273 (5) Å, b = 7.0832 (2) Å, c = 16.8586 (4) Ǻ, β = 93.135 (2)°, V = 1946.77 (9) Å3 and Z=4. The optimized molecular geometry agrees closely to that obtained from single crystal X-ray crystallography. The FT-IR spectrum (4000-400 cm-1) was recorded and compared with that of the calculated spectrum.

Macrocyclic, Schiff base, single crystal, DFT calculations, monoclinic