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

ABSTRACT: 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?? hydrogen bonds, producing a laminar arrangement, which are further connected in a perpendicular fashion by S?? 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 ?-? stacking inter-actions. The structure was refined as an inversion twin.

SUBMITTER: Valderrama-Garcia BX

PROVIDER: S-EPMC4719884 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature

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

Valderrama-García Bianca X BX Reyes-Martínez Reyna R Hernández-Ortega Simón S Morales-Morales David D Rivera Ernesto E

Acta crystallographica. Section E, Crystallographic communications 20151111 Pt 12

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]. I ...[more]

PMID: 26870531

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