The action of nitrogen dioxide and nitric oxide on humulene, C15H24. Isolation and characterization by X-ray crystallography of two distinct conformers of humulene nitrosite. Molecular mechanics calculations for 1,4,4,8,8,9-hexamethylcycloundeca-1,4-diene

Abstract

Two conformational isomers of humulene nitrosite have been isolated as distinct crystalline forms, needles and platelets. The conformations have been characterized by X-ray diffraction studies and molecular mechanics calculations. Crystallographic data for the platelet form are: a= 7.873(6), b= 16.660(9), c= 12.140(6)A, β= 101.94(5)°, Z= 4, space group P21/c. X-Ray intensity measurements were made on an automatic four-circle diffractometer and least-squares adjustment of the atomic parameters converged at R 0.059 for 2 690 |F0| values.