Hanton Lyall R, Moratti Stephen C, Shi Zheng, Simpson Jim
Department of Chemistry, University of Otago, PO Box 56, Dunedin, New Zealand.
Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o371-2. doi: 10.1107/S1600536811056042. Epub 2012 Jan 14.
The title compound, C(7)H(6)OS, crystallizes with two similar mol-ecules, 1 and 2, in the asymmetric unit. Both mol-ecules are essentially planar with r.m.s. deviations of 0.0193 and 0.0107 Å for the planes through the nine non-H atoms of mol-ecules 1 and 2, respectively. The thio-phene and 4,5-dihydro-cyclo-penta-dienone rings are inclined at 2.40 (13)° in 1 and 0.64 (13)° in 2. In the crystal structure π-π [3.6542 (17) Å] and C-H⋯π contacts stack the mol-ecules into columns in an inverse fashion along the b axis. An extensive series of C-H⋯O hydrogen bonds links the columns, generating an extended network structure.
标题化合物C(7)H(6)OS在不对称单元中以两个相似的分子1和2结晶。两个分子基本呈平面状,分子1和分子2中通过九个非氢原子的平面的均方根偏差分别为0.0193和0.0107 Å。噻吩环和4,5-二氢环戊二烯酮环在分子1中的夹角为2.40 (13)°,在分子2中的夹角为0.64 (13)°。在晶体结构中,π-π [3.6542 (17) Å]和C-H⋯π接触以相反的方式沿着b轴将分子堆积成列。一系列广泛的C-H⋯O氢键连接这些列,形成一个扩展的网络结构。