The Crystal Structure of Tegafur (β-Form) : Comparison with α-Form

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The crystal structure of the second polymorphic form of the title compound (α-form : Chem. Pharm. Bull., 30,2629 (1982)) has been determined by X-ray diffraction analysis of a single crystal. The crystal of the β-form, C_8H_9FN_2O_3,is monoclinic, space group P2_1/n, with a=11.891 (5), b=14.556 (2), c=5.062 (1)Å, β=99.05 (2)°, U=865.3 (4)Å^3,M_r=200.17,Z=4; D_c=1.54,D_m=1.54 gcm^<-3>, F(000)=416,λ(Mo Kα)=0.7107Å, μ=1.433 cm^<-1>. The structure was solved by the direct method using the MULTAN 78 program. Refinement by the full-matrix least-squares method gave a final R factor of 0.055 (1669 independent reflections). Bond lengths and angles agree well with those of both molecules in the α-form. The molecular conformation is very similar to one of those in the α-form. The cyclic dimer structure of the β-form is different from that of the α-form.
社団法人日本薬学会の論文
1986-03-25