6533b827fe1ef96bd1286649
RESEARCH PRODUCT
Crystal structure of (2E)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
Renan Lira De FariasGabriela Porto De OliveiraDarlene C. FloresLeandro BresolinAdriano Bof De Oliveirasubject
crystal structureCrystallographyin silico evaluationStereochemistryChemistryThio-General ChemistryCrystal structureDihedral angle010402 general chemistry010403 inorganic & nuclear chemistryCondensed Matter Physicschalcone thiophene derivative01 natural sciencesResearch Communications0104 chemical sciencesCrystallographyQD901-999Hirshfeld surface analysisGeneral Materials Sciencechalcone thiophene derivativedescription
In the title chalcone-thiophene derivative, the dihedral angle between the aromatic and the thiophene rings is 11.4 (2)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯S weak interactions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak interactions along [010], forming C(6) chains, and by weak H(methyl–group)⋯Cg(thiophene ring) interactions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-03-01 | Acta Crystallographica Section E Crystallographic Communications |