Crystal structure of 2-(thio-phen-3-yl)ethyl pyrene-1-carboxyl-ate.

Acta Crystallogr E Crystallogr Commun

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Coyoacán 04510, México D.F., Mexico.

Published: December 2015

In the title compound, C23H16O2S, the thio-phene group is rotationally disordered into two fractions almost parallel to each other, with occupation factors of 0.523 (7) and 0.477 (7), and subtending dihedral angles of 10.5 (5) and 9.3 (5)°, respectively, to the thio-phene group. The mol-ecules are held together by weak C-H⋯O and C-H⋯π hydrogen bonds, producing a laminar arrangement, which are further connected in a perpendicular fashion by S⋯π contacts [S⋯centroid = 3.539 (8) and 3.497 (8) Å]. In spite of the presence of the entended pyrene group, the structure does not present any parallel π-π stacking inter-actions. The structure was refined as an inversion twin.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719884PMC
http://dx.doi.org/10.1107/S2056989015020873DOI Listing

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