Piperonylic anhydride: isolation and conformational analysis by X-ray crystallography and density functional theory calculations

MW Chojnacka, AJ Lough, RS Wylie…

Index: Chojnacka, Maja W.; Lough, Alan J.; Wylie, R. Stephen; Gossage, Robert A. Journal of Molecular Structure, 2011 , vol. 991, # 1-3 p. 158 - 161

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Citation Number: 5

Abstract

The title compound (1), a symmetrically substituted acyclic anhydride, is shown to crystallise in the monoclinic space group P21/n with a= 4.7032 (1) Å, b= 17.8748 (6) Å, c= 15.6869 (5) Å, β= 98.3980 (17)° and V= 1304.64 (7) Å3. There are four molecules in the unit cell. Bond lengths and angles of 1 are comparable to the limited number of benzoic anhydride crystal structures that have been previously disclosed. Compound 1 adapts a syn-conformation in ...