Abstract
The structure of a β-allyl type phenylpropanoid was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture ofn-hexane and benzene in monoclinic crystal system, witha=24.782 92),b=10.537 (1),c=7.871 (1) å, β=95.74 (1)o,D x =1.216,D m =1.22g/cm3, space groupP21/a, andZ=4. The structure was solved by direct method and refined by least-squares procedure to the finalR value of 0.054 for 2824 observed reflections {F≥3σ(F)}. The molecular geometry shows a most stabletrans-form with respect to the bulky phenyls, and this conformation is settled by an intramolecular hydrogen bond. In the crystal, the molecules are arranged along with the screw axis, and stabilized by the O−H…O type intermolecular hydrogen bonds. The other intermolecular contacts appear to be the normalvan der Waals’ interactions. The compound is a dimeric phenylpropanoid, and belongs to the neolignan analogues.
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Kim, Y.B., Park, I.Y., Kim, J.A. et al. The crystal structure of a β-allyl type phenylpropanoid, 2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol, from the seeds ofMyristica fragrans . Arch. Pharm. Res. 14, 137–142 (1991). https://doi.org/10.1007/BF02892018
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DOI: https://doi.org/10.1007/BF02892018