Crystal and Molecular Structure of 4-methoxy-carbonyl methyl-2,9-bis(phenylsulfonyl)-1,2,3,4-tetrahydro β-carboline : benzene solvate

The crystal structure of the title compound has been determined from X-ray diffraction data. The compound crystallizes from benzene in the monoclinic system, space group P2₁/a, with unit cell parameters: a = 12.676(2), b = 20.333(3), c = 12.947(2) Å, β = 113.12(1)°, Z = 4, V = 3069.0(8) ų. The trial structure was determined by direct methods and refined to a final R-index of 0.044. The six-membered heterocyclic ring adopts half-chair conformation. Of the two phenylsulfonyl groups, the one substituted at the indole nitrogen (N1) is equatorial, while the other (at N2) is axial. The methyl acetate group is approximately perpendicular to the β-carboline moiety.