Abstract
Title compound, C20H24N2S2, crystallizes in the orthorhombic system, space group Pbca, with cell constants a = 5.1968(5) Å, b = 15.6692(11) Å, c = 22.3881(11) Å , Z = 4, T = 293 K, Dcal = 1.299 g cm−3. The structure was solved by direct methods and refined to R value of 0.0465 for 1566 reflections. Two methylthio-octahydroisoquinoline parts of molecule are related by the center of symmetry and possess the trans conformation. This conformation is more energetically stable than cis but the molecule can rotate about the C(6)–C(6′) central bond at room temperature (molecular mechanics calculations). There is a short intramolecular contact C(5)–H(51) ⋅ ⋅ ⋅ N(1′) in the molecule. The molecules in the crystal form molecular layers parallel to (001) crystallographic plane and the molecular packing is determined by the van der Waals forces only.
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Karczmarzyk, Z., Branowska, D., Rykowski, A. et al. Synthesis and structure of 5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-di(methylthio)-3,3′-biisoquinoline. Journal of Chemical Crystallography 32, 267–272 (2002). https://doi.org/10.1023/A:1020257208112
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DOI: https://doi.org/10.1023/A:1020257208112