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Crystal structure of ethyl (E)-2-cyano-3-(thio-phen-2-yl)acrylate: two conformers forming a discrete disorder.

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 ?-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.

SUBMITTER: Castro Agudelo B 

PROVIDER: S-EPMC5588562 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl (<i>E</i>)-2-cyano-3-(thio-phen-2-yl)acrylate: two conformers forming a discrete disorder.

Castro Agudelo Brian B   Cárdenas Juan C JC   Macías Mario A MA   Ochoa-Puentes Cristian C   Sierra Cesar A CA  

Acta crystallographica. Section E, Crystallographic communications 20170804 Pt 9

In the title compound, C<sub>10</sub>H<sub>9</sub>NO<sub>2</sub>S, 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, gi  ...[more]

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