Crystal structures and energy refinement of some 2,2'-disubstituted biphenyl compounds

Article abstract of DOI:10.1007/BF01670212

Synthesis and structural determination by X-ray crystallography of three substituted biphenyl structures are reported: (2) is monoclinic P2₁/n with a = 10.805(4), b = 8.079(3), c = 16.232(6) Angstroem, β = 100.96(5) deg; (4) is monoclinic P2₁/n with a = 9.966(3), b = 10.007(3), c = 13.053(4) Angstroem, β = 96.74(5) deg; (5) is triclinic P<*> with a = 12.033(5), b = 16.903(8), c = 9.752(4) Angstroem, α = 94.70(3) deg, β = 112.56(3) deg, γ = 76.12(3) deg.In all compounds the biphenyl has two identical substituents in an ortho position to the center inter-ring bond and present variable inter-ring twist angles.In the process of investigating molecular geometry, we are interested in studying whether the calculated conformations of our molecules can fit the crystallographic structures.