Akkurt Mehmet, Baktır Zeliha, Bogdanov Milen G, Svinyarov Ivan V, Büyükgüngör Orhan
Acta Crystallogr Sect E Struct Rep Online. 2009 May 23;65(Pt 6):o1377. doi: 10.1107/S1600536809018844.
The title compound, C(16)H(14)O(6)S, was synthesized by the reaction of 6,7-dimethoxy-homophthalic anhydride with thio-phene-2-carbaldehyde in the presence of 4-(dimethyl-amino)pyridine (DMAP) as a basic catalyst. The thio-phene ring of the title mol-ecule is disordered over two sites with occupancies of 0.877 (3) and 0.123 (3). The disorder corresponds to an approximate 180° rotation of the thio-phene ring with respect to the C-C bond linking it to the rest of the mol-ecule. The six-membered ring of the 3,4-dihydro-isochromanone ring system is not planar [puckering parameters Q(T) = 0.571 (2) Å, θ = 115.2 (2)° and ϕ = 99.1 (2)°]. The benzene ring of the 3,4-dihydro-isochromanone ring system makes dihedral angles of 75.0 (2) and 77.2 (5)° with the disordered thio-phene rings. Inter-molecular O-H⋯O and C-H⋯O hydrogen bonds, as well as C-H⋯π inter-actions, lead to the observed supra-molecular structure.
标题化合物C(16)H(14)O(6)S是通过6,7-二甲氧基-高邻苯二甲酸酐与噻吩-2-甲醛在4-(二甲氨基)吡啶(DMAP)作为碱性催化剂存在下反应合成的。标题分子的噻吩环在两个位置上无序，占有率分别为0.877 (3)和0.123 (3)。这种无序对应于噻吩环相对于将其连接到分子其余部分的C-C键的大约180°旋转。3,4-二氢异苯并二氢吡喃酮环系的六元环不是平面的[褶皱参数Q(T)=0.571 (2) Å，θ=115.2 (2)°，ϕ=99.1 (2)°]。3,4-二氢异苯并二氢吡喃酮环系的苯环与无序的噻吩环形成的二面角分别为75.0 (2)°和77.2 (5)°。分子间的O-H⋯O和C-H⋯O氢键以及C-H⋯π相互作用导致了所观察到的超分子结构。
