Crystal Structure of 2-[(P,P-Diphenoxy)phosphono(p-methyl)benzyl]-1, 2-benzisoselenazol-3(2H)-one

The crystal structure of the title compound 2-[(P, P-Diphenoxy) phosphono(p-methyl)benzyl]-1, 2-benzisoselenazol-3(2H)-one, C₂₇H₂₂NO₄PSe, was determined by single crystal X-ray diffraction. It crystallizes in the triclinic system, space group P1(No. 2) with M_r = 534.41, a = 9.761(2), b = 10.304(2), c = 13.396 (3) Å, α = 110.97(3), β = 107.70(3). γ = 90.02(3)°, V = 1190(1) ų, Z = 2, D_x = 1.492 g/cm³, λ = 0.71073 Å, μ = 1.6596 mm^-1 and F(000) = 544. The structure was solved by direct methods. The final R factor is 0.068 and R_w is 0.074 for 2500 unique observed reflections [I≥3σ(I)]. The results presented herein indicate that the selenium-containing bicyclic moiety is a coplanar structure and that two adjacent molecules are symmetrically linked to each other forming a dimer through the Se(1c)⋯ O = P(1) bonding interaction with an intermolecular Se(1c)⋯O distance of 2.797 Å.