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Updated: Feb 22, 2026
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Crystal structure of ethyl (E)-2-cyano-3-(thio-phen-2-yl)acrylate: two conformers forming a discrete disorder
Brian Castro Agudelo1, Juan C Cárdenas1, Mario A Macías2
1Departamento de Química, Universidad Nacional de Colombia, Bogotá D.C., Colombia.
Abstract:
In the title compound, C10H9NO2S, all the non-H atoms, except for the ethyl fragment, lie nearly in the same plane. Despite the mol-ecular planarity, the ethyl fragment presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different crystallographic sites for the eth-oxy O and eth-oxy α-C atoms, with occupancy values of 0.5. In the crystal, the three-dimensional array is mainly directed by C-H⋯(O,N) inter-actions, giving rise to inversion dimers with R22(10) and R22(14) motifs and infinite chains running along the [100] direction.
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