Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 4 (April 2013)


organic compounds



im2420 scheme

Acta Cryst. (2013). E69, o498-o499    [ doi:10.1107/S1600536813005308 ]

Dimethyl 1-(4-methylphenyl)-8-(thiophen-2-yl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

B. Balakrishnan, M. Nandakumar, P. R. Seshadri and A. K. Mohanakrishnan

Abstract: The title compound, C25H20O5S, is the product of a Diels-Alder reaction. The molecule consists of a fused tricyclic system containing two five-membered rings and one six-membered ring. The five-membered rings both show an envelope conformation with the O atom at the flap, whereas the six-membered ring adopts a boat conformation. The thiophene ring is disordered over two sets of sites with an occupancy ratio of 0.53 (1):0.47 (1). The dihedral angles between the 4-methylphenyl ring and the major and minor components of the thiophene ring are 66.3 (1) and 67.9 (1)°, respectively, while the dihedral angle between the disordered thiophenyl components is 3.1 (1)°. The mean plane of the tricyclic ring system makes dihedral angles of 35.8 (1), 30.8 (1) and 32.8 (1)°, respectively, with the 4-methylphenyl ring and the major and minor components of the thiophenyl ring. In the crystal, inversion dimers are formed through pairs of C-H...[pi] interactions. In addition, C-H...O interactions are observed.


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