Sonar Vijayakumar N, Venkatraj M, Parkin Sean, Crooks Peter A
Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, Lexington, KY 40536, USA.
Acta Crystallogr C. 2007 Aug;63(Pt 8):o493-5. doi: 10.1107/S0108270107033690. Epub 2007 Jul 26.
The asymmetric unit of the racemic form of the title compound, C(12)H(15)NOS, contains four crystallographically independent molecules. The olefinic bond connecting the 2-thienyl and 1-azabicyclo[2.2.2]octan-3-ol moieties has Z geometry. Strong hydrogen bonding occurs in a directed co-operative O-H...O-H...O-H...O-H R(4)(4)(8) pattern that influences the conformation of the molecules. Co-operative C-H...pi interactions between thienyl rings are also present. The average dihedral angle between adjacent thienyl rings is 87.09 (4) degrees.
标题化合物C(12)H(15)NOS的外消旋形式的不对称单元包含四个晶体学独立分子。连接2-噻吩基和1-氮杂双环[2.2.2]辛烷-3-醇部分的烯烃键具有Z构型。在定向协同的O-H...O-H...O-H...O-H R(4)(4)(8)模式中发生强氢键作用,该模式影响分子的构象。噻吩环之间也存在协同的C-H...π相互作用。相邻噻吩环之间的平均二面角为87.09 (4)°。