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KMID : 0043319910140020137
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Archives of Pharmacal Research
1991 Volume.14 No. 2 p.137 ~ p.142
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The Crystal Structure of a beta-Allyl Type Phenylpropanoid, 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol, from the Seeds of Myristica fragrans
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Kim YB
Park IY/Kim JA/Shin KH
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Abstract
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The structure of a beta-allyl type phenylpropanoid was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture of n-hexane and benzene in monoclinic crystal system, with a=24.782 (2), b=10.537 (1), c=7.871 (1) Angstroem, beta=95.74 (1)o, Dx=1.216, Dm=1.22g/cm3, space group P21/a, and Z=4. The structure was solved by direct method and refined by least-squares procedure to the final R value of 0.054 for 2824 observed reflections {F >or- 3sigma(F)}. The molecular geometry shows a most stable trans-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 0-H...0 type intermolecular hydrogen bonds. The other intermolecular contacts appear to be the normal van der Waals’’ interactions. The compound is a dimeric phenylpropanoid, and belongs to the neolignan analogues.
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