Acta Cryst. (2013). E69, o805-o806
[ doi:10.1107/S1600536813011112 ]
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 * interaction, wherein the lone pair (n) of the Se atom overlap with the antibonding orbital (*) of the carbonyl group. Such pyramidalization is observed in one molecule of the title compound but not the other.
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