Crystallographic and Conformational Analysis of 1,3-Bis(2,4 Dimethoxyphenyl)imidazolidine-2

Abstract

The molecular and crystal structures of the title compound, C <inf>19</inf> H <inf>22</inf> N <inf>2</inf> O <inf>4</inf> S, were determined by single crystal X-ray diffraction technique. The title compound crystallizes in space group F d d 2, with a = 30.785(3) Å, b = 10.6455(9) Å, c = 11.0036(8) Å, Z = 8, D <inf>calc</inf> = 1.379(2) g cm -3 , μ(Mo-K <inf>α</inf> ) = 0.207 mm -1 , and its crystal system is orthorhombic. The structure was solved by direct methods and refined to a final R = 0.042 for 1530 reflections with I > 2σ (I). There is a half-independent molecule in the asymmetric unit. The title molecule has twofold rotational symmetry along with the C-S bond. Classically no hydrogen bond is found in the crystal structure. The crystal structure is stabilized by π-π stacking and edge to face (C-H⋯π-ring) interactions. To elucidate conformational features and steric hindrances of the title molecule, selected torsion angle is varied from -180°to +180°in every 10°and thus molecular energy profile is calculated by PM3 semi-empirical method. © 2006 Springer Science+Business Media, Inc.