Crystal structure of the molecular inclusion complex tetra-p-nitro-tetra-O-butyl calix[4]arene with acetone (1:2)

The crystal structure of the inclusion complex of tetra-p-nitro-tetra-O-butyl calix[4]arene 1 with acetone, [(C44H52N4O12)·2CH3COCH3], was measured by X-ray crystallographic analysis with an “imaging plate” method. It belongs to the space group C2/c, with a = 13.131(3),b = 21.480(4), c = 19.645(4)Å, β = 105.69(3)°, and Dcale = 1.177 mg/m3 for Z = 4. Crystal data indicate that the host molecule 1 exist in a pinched-cone conformation, and the action of one molecule of host upon two molecules of acetone forms a channel type intermolecular inclusion complex.