Crystal structure of (2E)-3-4-(di#173;methyl#173;amino)#173;phen#173;yl-1-(thio#173;phen-2-yl)prop-2-en-1-one

Oliveira G.P. de; Bresolin L.; Flores D.C.Farias R.L. deOliveira A.B. de

首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure of (2E)-3-4-(di#173;methyl#173;amino)#173;phen#173;yl-1-(thio#173;phen-2-yl)prop-2-en-1-one

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Crystal structure of (2E)-3-4-(di#173;methyl#173;amino)#173;phen#173;yl-1-(thio#173;phen-2-yl)prop-2-en-1-one

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The equimolar reaction between 4-(di#173;methyl#173;amino)#173;benzaldehyde and 2-acetyl#173;thio#173;phene in basic ethano#173;lic solution yields the title compound, C15H15NOS, whose mol#173;ecular structure matches the asymmetric unit. The mol#173;ecule is not planar, the dihedral angle between the aromatic and the thio#173;phene rings being 11.4#8197;(2)#176;. In the crystal, mol#173;ecules are linked by C#8212;H#8943;O and weak C#8212;H#8943;S inter#173;actions along 100, forming R22(8) rings, and by weak C#8212;H#8943;O inter#173;actions along 010, forming chains with a C(6) graph-set motif. In addition, mol#173;ecules are connected into centrosymmetric dimers by weak C#8212;H#8943;#960; inter#173;actions, as indicated by the Hirshfeld surface analysis. The most important contributions for the crystal structure are the H#8943;H (46.50) and H#8943;C (23.40) inter#173;actions. The crystal packing resembles a herringbone arrangement when viewed along 100. A mol#173;ecular docking calculation of the title compound with the neuraminidase enzyme was carried out. The enzyme shows (ASN263)N#8212;H#8943;O, (PRO245)C#8212;H#8943;Cg(thio#173;phene ring) and (AGR287)C#8212;H#8943;N inter#173;molecular inter#173;actions 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#8197;(8).

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《Acta Crystallographica Section E: Crystallographic Communications》 |2017年第4期|476-480|共5页
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Oliveira G.P. de; Bresolin L.; Flores D.C.Farias R.L. deOliveira A.B. de;
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Crystal structure of (2E)-3-4-(di#173;methyl#173;amino)#173;phen#173;yl-1-(thio#173;phen-2-yl)prop-2-en-1-one

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