Structural analogy between beta ' triacylglycerols and n-alkanes. Toward the crystal structure of beta '-2 p.p+2.p triacylglycerols

The structural elements of the beta'-2 polymorph of 1,3-dilauroyl-2-myristo ylglycerol as found by Birker et al. ii. Am. Oil Chem. Sec. 68:895-906,1991 ) were also observed in the crystal structures of other long-chain compound s. This analogy led to the assembly of a beta'-2 structure at the atomic le vel from known crystallographic data. The structure was optimized by molecu lar mechanics and was consistent with experimental data, including satisfac tory reproduction of the X-ray powder pattern. To the best of our knowledge , this is the first beta' structure with a 1,2 configuration and an intramo lecular orthorhombic subcell which is fully optimized by molecular mechanic s to date. it shows all structural elements found earlier by Birker et al.