Crystal structure of 4-phenyl-3,5-dioxacyclohexyl-1,1 '-cyclopintane-2 ',3''-(1,5,8,11-tetraoxacyclotridecane)

The structure of the title compound is determined by X-ray diffraction (DAR -UMB diffractometer theta theta-/2 theta scan mode, MoKalpha radiation, dir ect method). The crystal is monoclinic, a = 24.582(6) Angstrom, b = 22.812( 8) Angstrom, c = 8.647(3) Angstrom, gamma = 60.64(2)degrees, rho(calcd) = 1 .232 g/cm(3) space group A2/a, and Z = 8 for C22H32O6 The molecule consists of four fragments: 13-crown-4 (A), 1,3-dioxane (B), a five-membered ring ( C) acting as a bridge between fragments A and B, and a phenyl ring (D). Int roduction of the bulky ring C as a bridge into the molecule results in sign ificant deviations (up to +/-0.014 Angstrom) of the ether O atoms from plan arity. The conformation of the macrocyclic fragment is [3433] according to the Dale notation. The C-H ... O 1,4-interactions, which are energetically favorable occur in the propylene part of 13-crown-4: the C(2)... O(5) and C (4)... O(1) distances are 2.82 Angstrom The molecules in the structure form planar networks parallel to the xy plane. The intermolecular contacts corr espond to the van der Waals interactions. (C) 2000 MAIK "Nauka/Interperiodi ca".