Richter Adrian, Goddard Richard, Imming Peter, Seidel Rüdiger W
Institut für Pharmazie, Martin-Luther-Universität Halle-Wittenberg, Wolfgang-Langenbeck-Str. 4, 06120 Halle (Saale), Germany.
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
Acta Crystallogr E Crystallogr Commun. 2023 Nov 30;79(Pt 12):1194-1198. doi: 10.1107/S2056989023010137. eCollection 2023 Dec 1.
The title compound, CHFNOS, crystallizes in the monoclinic system, space group 2/, with = 8. As expected, the nine-membered heterobicyclic system is virtually planar and the cyclo-hexyl group adopts a chair conformation. There is structural evidence for intra-molecular N-S⋯O chalcogen bonding between the benziso-thia-zolinone S atom and one O atom of the nitro group, approximately aligned along the extension of the covalent N-S bond [N-S⋯O = 162.7 (1)°]. In the crystal, the mol-ecules form centrosymmetric dimers through C-H⋯O weak hydrogen bonding between a C-H group of the electron-deficient benzene ring and the benzo-thia-zolinone carbonyl O atom with an (10) motif. In contrast to the previously described -acyl 7-nitro-5-(tri-fluoro-meth-yl)benzo[]iso-thia-zol-3(2)-ones, the title -cyclo-hexyl-methyl analogue does not inhibit growth of and .
标题化合物CHFNOS以单斜晶系结晶，空间群为2/，晶胞参数a = 8。正如预期的那样，九元杂双环体系几乎是平面的，环己基采取椅式构象。有结构证据表明，苯并异噻唑啉酮的硫原子与硝基的一个氧原子之间存在分子内N-S⋯O硫属元素键，大致沿共价N-S键的延长方向排列 [N-S⋯O = 162.7 (1)°]。在晶体中，分子通过缺电子苯环的一个C-H基团与苯并噻唑啉酮羰基氧原子之间的C-H⋯O弱氢键形成中心对称二聚体，具有 (10) 模式。与先前描述的 -酰基7-硝基-5-(三氟甲基)苯并[]异噻唑-3(2)-酮不同，标题 -环己基甲基类似物不抑制 和 的生长。
