Acta Crystallographica Section C

Crystal Structure Communications

Volume 63, Part 3 (March 2007)

organic compounds

gd3083 scheme

Acta Cryst. (2007). C63, o201-o203 [ doi:10.1107/S0108270107006385 ]

Supramolecular motifs in 1-(2-cyanoethyl)thymine and 1-(3-cyanopropyl)thymine

T. Borowiak, G. Dutkiewicz and J. Spychala

Abstract: In both 1-(2-cyanoethyl)thymine [systematic name: 3-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanenitrile], C₈H₉N₃O₂, (I), and 1-(3-cyanopropyl)thymine [systematic name: 4-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)butanenitrile], C₉H₁₁N₃O₂, (II), the core of the supramolecular structure is formed by centrosymmetric dimers generated by N-HO hydrogen bonds. Further weak hydrogen bonds of C-HO and C-HN types generate molecular tapes and sheets that resemble those in uracil and its methyl derivatives. The steric hindrance that arises from the cyanoalkyl substituents perturbs the conformations of the tapes and sheets.

Formula: C₈H₉N₃O₂ and C₉H₁₁N₃O₂


	Structure factor file (CIF format) (107.5 kbytes) [ doi:10.1107/S0108270107006385/gd3083Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (116.3 kbytes) [ doi:10.1107/S0108270107006385/gd3083IIsup3.hkl ] Contains datablock II

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