Xu Wei-Na, Yuan Jiu-Mao, Liu Yang, Ma Jian-Ping, Guo Dian-Shun
Department of Chemistry, Shandong Normal University, Jinan 250014, People's Republic of China.
Acta Crystallogr C. 2008 Jun;64(Pt 6):o349-52. doi: 10.1107/S0108270108013838. Epub 2008 May 28.
The crystal structures of the two title thiacalix[4]arene derivatives, C52H64O12S4, (I), and C36H28Br4O12S4, (II), are reported. Compound (I) has crystallographic C2 symmetry and adopts a 1,3-alternate conformation where the four -OCH2CO2Me groups are located alternately above and below the virtual plane (R) defined by the four bridging S atoms. The dihedral angles between the plane (R) and the aromatic rings are 87.17 (7) and 87.60 (8) degrees . Compound (II) has a partial cone conformation in which the pendant -OCH2CO2Me group of the rotated aryl ring is oriented away from the thiacalixarene cavity formed by the other three aryl rings. The dihedral angles between the plane (R) and the aryl rings range from 17.47 (10) to 85.98 (6) degrees . In the supramolecular structure of (II), the molecular components are linked into a two-dimensional framework by a combination of C-H...O hydrogen bonds and C-Br...C interactions. This study demonstrates the usefulness of these motif-generating interactions and thiacalix[4]arene derivatives in crystal engineering.
报道了两种标题硫杂杯[4]芳烃衍生物C52H64O12S4（I）和C36H28Br4O12S4（II）的晶体结构。化合物（I）具有晶体学C2对称性，采用1,3-交替构象，其中四个-OCH2CO2Me基团交替位于由四个桥连S原子定义的虚拟平面（R）的上方和下方。平面（R）与芳环之间的二面角为87.17（7）度和87.60（8）度。化合物（II）具有部分锥状构象，其中旋转芳环的悬垂-OCH2CO2Me基团远离由其他三个芳环形成的硫杂杯芳烃腔定向。平面（R）与芳环之间的二面角范围为17.47（10）至85.98（6）度。在（II）的超分子结构中，分子组分通过C-H...O氢键和C-Br...C相互作用的组合连接成二维框架。这项研究证明了这些产生 motif 的相互作用和硫杂杯[4]芳烃衍生物在晶体工程中的有用性。
