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Document Type:	Artigo
Title:	Crystal structure of (2E)-3-[4-(dimethylamino)-phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
Authors:	Oliveira, Gabriela Porto de Bresolin, Leandro Flores, Darlene Correia Farias, Renan Lira de Oliveira, Adriano Bof de
Issue Date:	2017
Resumo :	The 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).
Keywords:	Crystal structure Chalcone thiophene derivative Hirshfeld surface analysis In silico evaluation
ISSN:	2056-9890
Is part of:	Acta Crystallographica Section E
Language:	eng
Publisher / Institution :	International Union of Crystallography
Citation:	OLIVEIRA, 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.
License:	Creative Commons Atribuição 2.0 Reino unido: Inglaterra e País de Gales (CC BY 2.0 UK)
Identifier:	https://doi.org/10.1107/S2056989017003437
URI:	https://ri.ufs.br/jspui/handle/riufs/26110
Appears in Collections:	DQI - Artigos de periódicos

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