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Use este identificador para citar ou linkar para este item: https://ri.ufs.br/jspui/handle/riufs/26110
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dc.contributor.authorOliveira, Gabriela Porto de-
dc.contributor.authorBresolin, Leandro-
dc.contributor.authorFlores, Darlene Correia-
dc.contributor.authorFarias, Renan Lira de-
dc.contributor.authorOliveira, Adriano Bof de-
dc.date.accessioned2026-09-15T20:06:08Z-
dc.date.available2026-09-15T20:06:08Z-
dc.date.issued2017-
dc.identifier.citationOLIVEIRA, G. P. et al. Crystal structure of (2E)-3-[4-(dimethylamino)-phenyl]-1-(thiophen-2-yl)prop-2-en-1-one. Acta Crystallographica Section E, Chester, v. 73, n. 4, 2017. DOI:https://doi.org/10.1107/S2056989017003437. Disponível em: https://journals.iucr.org/e/issues/2017/04/00/rz5205/index.html. Acesso em: 15 set. 2026.pt_BR
dc.identifier.issn2056-9890-
dc.identifier.urihttps://ri.ufs.br/jspui/handle/riufs/26110-
dc.languageengpt_BR
dc.publisherInternational Union of Crystallographypt_BR
dc.relation.ispartofActa Crystallographica Section Ept_BR
dc.subjectCrystal structureeng
dc.subjectChalcone thiophene derivativeeng
dc.subjectHirshfeld surface analysiseng
dc.subjectIn silico evaluationeng
dc.titleCrystal structure of (2E)-3-[4-(dimethylamino)-phenyl]-1-(thiophen-2-yl)prop-2-en-1-onept_BR
dc.typeArtigopt_BR
dc.identifier.licenseCreative Commons Atribuição 2.0 Reino unido: Inglaterra e País de Gales (CC BY 2.0 UK)pt_BR
dc.description.resumoThe equimolar reaction between 4-(dimethylamino)benzaldehyde and 2-acetylthiophene in basic ethanolic solution yields the title compound, C15H15NOS, whose molecular structure matches the asymmetric unit. The molecule is not planar, the dihedral angle between the aromatic and the thiophene rings being 11.4 (2). In the crystal, molecules are linked by C— HO and weak C—HS interactions along [100], forming R2 2 (8) rings, and by weak C—HO interactions along [010], forming chains with a C(6) graph-set motif. In addition, molecules are connected into centrosymmetric dimers by weak C—H interactions, as indicated by the Hirshfeld surface analysis. The most important contributions for the crystal structure are the HH (46.50%) and HC (23.40%) interactions. 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. The enzyme shows (ASN263)N—HO, (PRO245)C—HCg(thiophene ring) and (AGR287)C—HN intermolecular interactions with the title compound. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0181 (8).pt_BR
dc.description.localChesterpt_BR
dc.identifier.doihttps://doi.org/10.1107/S2056989017003437-
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