• Archives of Pharmacal Research
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• v.14 no.2
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• pp.137-142
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• 1991

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) ${\AA}, \beta=95.74$ (1)$^\circ, $D_x$=1.216, $D_m$=1.22g/$cm^3$, space group $P2_1/a$, 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 {$F{\geq}3\sigma(F)$}. 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 $O{\cdot}H{\cdots}O$ 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.

• Archives of Pharmacal Research
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• v.14 no.1
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• pp.1-6
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• 1991

The crystal structure of licarin-B, a component of Myristicae Semen was determined by single crystal X-ray diffraction analysis. Crystal of the compound, which was recrystallized from the mixture of hexane and ether, is monoclinic with a=12.740(1), b=7.219(1), c=9.284(1) ${\AA}$, ${\beta}=94.75(1)^{\circ}$, $D_x=1.26$, $D_m=1.27\;g/cm^3$, space group P21, and Z=2. The structure was solved by direct method and refined by least-squares procedure to the final R value of 0.040 for 1532 independent reflections ${F{\ge}3{\sigma}(F)}$. The compound is a dimeric phenylpropanoid, and belongs to the neolignan analogues. The molecules are arranged along with the screw axis. The intermolecular contacts appear to be the normal van der Waals' forces.