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I. Wawrzycka, Anna E. Koziol, K. Galewicz Walesa

Synthesis and properties of N1-(1,2,3,6-tetrahydrophthaloyl)semi- and thiosemicarbazides. II. Chiral N-substituted amides of 1-(3-ethylthio-1,2,4-triazol-5-yl)-4-cyclohexene-2-carboxylic acid

The structure of N-phenyl amide of 1-(3-ethylthio-1,2,4-triazol-5-yl)-4-cyclohexene-2-carboxylic acid (IIIe) has been determined by ¹H NMR spectroscopy and X-ray crystallography. C₁₇H₂₀N₄OS (328.4) is monoclinic, space group P112₁/b with unit cell dimensions a = 11.530(1)Å, b = 9.685(4)Å, c = 16.486(2) Å, γ = 111.74(2)°, V = 1710.1(3) ų, Z = 4, D_calc. = 1.276 g cm^-3. The triazole group and the N-phenyl amide are syn-oriented substituents of the cyclohexene ring. The relative configuration at the cyclohexene C(1´) and C(2´) asymmetric centers of the enantiomeric molecules in the racemic crystal is (1SR, 2RS). Molecules in the crystal structure form ribbons through intermolecular N-H···O and N-H···N hydrogen bonds. Selective interactions between the triazole···triazole and amide···amide fragments of alternatively arranged (R,S) and (S,R) enantiomers are observed.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 215, 12/2000
Pages: 766

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