Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 5 (May 2013)

organic compounds

kj2221 scheme

Acta Cryst. (2013). E69, o805-o806    [ doi:10.1107/S1600536813011112 ]

Pyramidalization of a carbonyl C atom in (2S)-N-(selenoacetyl)proline methyl ester

I. A. Guzei, A. Choudhary and R. T. Raines

Abstract: The title compound, C8H13NO2Se, crystallizes as a non-merohedral twin with an approximate 9:1 component ratio with two symmetry-independent molecules in the asymmetric unit. Our density-functional theory (DFT) computations indicate that the carboxy C atom is expected to be slightly pyramidal due to an n[rightwards arrow] [pi]* interaction, wherein the lone pair (n) of the Se atom overlap with the antibonding orbital ([pi]*) of the carbonyl group. Such pyramidalization is observed in one molecule of the title compound but not the other.

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