Balakrishnan B, Nandakumar Meganathan, Seshadri Pandamangalam R, Mohanakrishnan Arasambattu K
Department of Physics, P.T. Lee Chengalvaraya Naicker College of Engineering & Technology, Kancheepuram 631 502, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 6;69(Pt 4):o498-9. doi: 10.1107/S1600536813005308. Print 2013 Apr 1.
The title compound, C25H20O5S, is the product of a Diels-Alder reaction. The mol-ecule 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 thio-phene 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-methyl-phenyl ring and the major and minor components of the thio-phene ring are 66.3 (1) and 67.9 (1)°, respectively, while the dihedral angle between the disordered thio-phenyl 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-methyl-phenyl ring and the major and minor components of the thio-phenyl ring. In the crystal, inversion dimers are formed through pairs of C-H⋯π inter-actions. In addition, C-H⋯O inter-actions are observed.
标题化合物C25H20O5S是狄尔斯-阿尔德反应的产物。分子由一个稠合的三环体系组成，包含两个五元环和一个六元环。两个五元环均呈信封式构象，O原子位于折边处，而六元环呈船式构象。噻吩环在两组位置上无序，占有率比为0.53 (1):0.47 (1)。4-甲基苯基环与噻吩环的主要和次要组分之间的二面角分别为66.3 (1)°和67.9 (1)°，而无序的噻吩基组分之间的二面角为3.1 (1)°。三环体系的平均平面与4-甲基苯基环以及噻吩基环的主要和次要组分分别形成的二面角为35.8 (1)°、30.8 (1)°和32.8 (1)°。在晶体中，通过C-H⋯π相互作用对形成了反演二聚体。此外，还观察到了C-H⋯O相互作用。
