Add time:07/11/2019         Source:sciencedirect.com

An unprecedented diasterospecific synthesis of (E)-1-(4-fluorophenyl)-3-(1H-indol-1-yl)-4-styrylazetidin-2-one (3) from Staudinger [2 + 2] cycloaddition reaction between (E)-4-fluoro-N-((E)-3-phenylallylidene)aniline (1) and indole ketene is herein described. The single crystal X-ray structure confirmed that compound 3 (C25H19FN2O) crystallizes in the monoclinic space group C2/c, with Z = 8, and unit cell parameters; a = 32.0225 (5) Å, b = 7.39970 (10) Å, c = 17.4100 (2) Å, β = 108.3010 (10)°, V = 3916.75 (10) Å3, Z = 8. Crystal structure 3 shows the absolute cis configuration of the molecule to be C9 (S) and C10 (R). In addition, the structural parameters (bond lengths, bond angles, and torsion angles) and electronic properties of 3 were computed using the B3LYP/6-31 + G (d,p) and M06-2X/6-31 + G (d,p) basis set in ground state. A good correlation (R2 = 0.9989) between the experimental and theoretical parameters was achieved.

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