Crystal structure of cyanoacetamide

Abstract

Crystals of cyanoacetamide, NCCH₂CONH₂, are monoclinic, space group P2₁/c, a= 8·36, b= 13·56, c= 7·56 Å, β= 111·2°, Z= 8 (two molecules in the asymmetric unit). The structure was determined with Cu-K_α scintillation counter data from Patterson and electron-density maps, and refined by least-squares methods to R 0·089 for 1129 observed reflexions. Hydrogen atom positions were determined from a difference synthesis.

The molecules are approximately planar, and lie nearly in the (01) plane. The two molecules in the asymmetric unit are joined into a dimer by N–H ⋯ O hydrogen bonds (2·94 and 2·96 Å). These dimer units are connected by N–H ⋯ NC hydrogen bonds (3·14 Å). The mean bond distances, after applying rotational oscillation corrections, are NC 1·162, C–C 1·458 and 1·522, C–N 1·339, CO 1·247 Å(σ 0·005 Å).