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Crystal structure of (2E)-3-[4-(di-methyl-amino)-phen-yl]-1-(thio-phen-2-yl)prop-2-en-1-one.


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

SUBMITTER: de Oliveira GP 

PROVIDER: S-EPMC5382602 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Crystal structure of (2<i>E</i>)-3-[4-(di-methyl-amino)-phen-yl]-1-(thio-phen-2-yl)prop-2-en-1-one.

de Oliveira Gabriela Porto GP   Bresolin Leandro L   Flores Darlene Correia DC   de Farias Renan Lira RL   de Oliveira Adriano Bof AB  

Acta crystallographica. Section E, Crystallographic communications 20170307 Pt 4


The equimolar reaction between 4-(di-methyl-amino)-benzaldehyde and 2-acetyl-thio-phene in basic ethano-lic solution yields the title compound, C<sub>15</sub>H<sub>15</sub>NOS, whose mol-ecular structure matches the asymmetric unit. The mol-ecule is not planar, the dihedral angle between the aromatic and the thio-phene rings being 11.4 (2)°. In the crystal, mol-ecules are linked by C-H⋯O and weak C-H⋯S inter-actions along [100], forming <i>R<sub>2</sub><sup>2</sup></i> (8) rings, and by weak C-H  ...[more]

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