3-异丙基-2-对甲苯氧基-5,6,7,8-四氢-1-苯并噻吩并[2,3-d]嘧啶-4(3H)-酮
3-Isopropyl-2-p-tol-yloxy-5,6,7,8-tetra-hydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one.
作者信息
Zeng Xiao-Hua, Deng Shou-Heng, Qu Yong-Nian, Wang Hong-Mei
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 30;65(Pt 5):o1142-3. doi: 10.1107/S1600536809014962.
Abstract
In the title compound, C(20)H(22)N(2)O(2)S, the central thieno-pyrimidine ring system is essentially planar, with a maximum displacement of 0.023 (2) Å. The attached cyclo-hexene ring is disordered over two possible conformations, with an occupancy ratio of 0.776 (12):0.224 (12). Neither inter-molecular hydrogen-bonding inter-actions nor π-π stacking inter-actions are present in the crystal structure. The mol-ecular conformation and crystal packing are stabilized by three intra-molecular C-H⋯O hydrogen bonds and two C-H⋯π inter-actions.
摘要
在标题化合物C₂₀H₂₂N₂O₂S中，中心噻吩并嘧啶环系基本呈平面状，最大位移为0.023 (2) Å。连接的环己烯环在两种可能的构象上无序，占有率比为0.776 (12):0.224 (12)。晶体结构中不存在分子间氢键相互作用和π-π堆积相互作用。分子构象和晶体堆积通过三个分子内C—H⋯O氢键和两个C—H⋯π相互作用得以稳定。
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