Z. Urbańczyk-Lipkowska, J. Krajewski, P. Gluziński
Dec 1, 1984
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Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of cis -2-( N -propionyl- N -ethylamino)-3-(2′-5′-dihydroxyphenyl)-5-hydroxy-3-methyl-2,3-dihydrobenzofuran (B) has been determined by X-ray diffraction methods. B crystallizes in monoclinic P2 1 / c space group with a = 12.651(3), b = 9.699(3), c = 16.487(10) A, and β = 117.18(3)°. The structure was refined to R = 0.047 for 1159 independent reflections. The conformation of the molecular stereoisomers was determined by the 13 C-NMR study. The Van der Waals intramolecular interaction energy calculated for models with various conformations of substituents was found to be minimum for a conformation corresponding to that found experimentally.