The crystal molecular structure of cis-13,13-dimethyl-13-azoniabicyclo [10.1.0] tridecane iodide

The crystal and molecular structure of cis-13,13-dimethyl-13-azoniabicyclo[10.1.0]tridecane iodide has been determined by a three-dimensional, single-crystal, x-ray diffraction study. The compound crystallizes in the orthorhombic space group Pnam with cell dimensions a_Q = 21.36 ± .01, b_O = 9.07, c_O = 8.29 Å. The aziridine ring is fused to the cyclododecane ring with fusion angles of 123.5°. The molecule is bisected by a mirror plane with the cyclododecane portion distorted from its anticipated square conformation. Transannular hydrogen interactions are estimated on the basis of geometric considerations. A final value of R = 0.112 was obtained for the 557 non-equivalent reflections which were observed.