Abstract
2,3,4-triphenyl-1-oxa-4-azabutadine (C20H15NO) has been studied by X-ray analysis and AM1 molecular orbital methods. It crystallises in the triclinic space group P-1 with a=9.414(3), b=10.479(3), c=8.385(2)Å,α=103.31(3)°, β=97.10(3)°, γ=74.09(1)°, V=772.5(4)Å3,Z=2, Dc=1.227gcm−3, and μ(MoKα)=0.075mm−1 and F000=300. The structure was solved by direct methods and refined to R=0.043 for 2672 reflections [I>2σ(I)]. The conformational analysis of the title compound were investigated by semi-empirical quantum mechanical AM1 calculations. The minimum conformation energies were calculated as a function of the three torsion angles θ1(O(1)C(7)C(8)N(1)), θ2(C(8)N(1)C(15)C(16)) and θ3(C(14)C(9)C(8)N(1)). The results are compared with the X-ray results. CO and CN groups are twisted about each other by 95.5(2)°.
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