X-Ray determination of the stereochemistry and molecular structure of 2,6-dinitrato-9-thiabicyclo[3.3.1]nonane 9,9-dioxide

Abstract

The molecular geometry of the title compound, C₈H₁₂N₂O₆S, has been determined by X-ray diffraction. The molecule has a twin-chair conformation with the nitrato-groups in equatorial positions on the thiacyclohexane rings. The C(3)⋯ C(7) transannular separation is 3.128(2)Å and the H ⋯ H 3,7-separation is ca. 1.9 Å. Crystallographic data are a= 15.144(3), b= 7.851(3), c= 19.958(4)Å, β= 90.295(14)°, Z= 8, space group A2/a. Diffractometer intensity measurements were made with both Cu-K_α and Mo-K_α radiation and least-squares adjustment of the atomic parameters converged at R 0.080 for 1 872 Cu-K_α reflexions and at R 0.040 for 2 718 Mo-K_α reflexions.