Molecular structure of half-cage: X-ray diffraction and semiempirical calculations of exo-(+/-)-1,8,9,10,11,11-hexachloropentacyclo [6.2.1.1(3,6).0(2,7).0(5,9)]dodecan-4-alcohol

The crystal structure of exo-(+/-)-1,8,9,10, 11,11-hexachloropentacyclo- [6 .2.1.1(3,6).0(2,7).0(5,9)]dodecan-4-alcohol (half-cage 1) was determined by a single crystal X-ray diffraction at 293 K. The crystal parameters of thi s compound are as follows: triclinic, space group P (1) over bar, a = 8.070 9(9), b = 8.3721(9), and c = 11.4812 (9) Angstrom, alpha = 86.571(8)degrees , beta = 87.360(8)degrees, gamma = 62.815(10)degrees, R = 3.28% and wR(2) = 8.01 %. MNDO-PM3, AM1, and MNDO semiempirical methods were performed to es tablish one comparison between X-ray and theoretical data in order to verif y what theoretical method calculations best reflect the molecular structure .