Yennawar Hemant P, Mal Tapas K, Pacheco Carlos N, Lagalante Anthony F, Olsen Mark A, Russell Michael W, Muench Grace C, Moyer Quentin J, Silverberg Lee J
Department of Biochemistry and Molecular Biology Pennsylvania State University, University Park, PA 16802, USA.
Department of Chemistry, The Pennsylvania State University, University Park, PA 16802, USA.
Acta Crystallogr E Crystallogr Commun. 2023 Feb 23;79(Pt 3):221-225. doi: 10.1107/S2056989023001524. eCollection 2023 Feb 1.
The title sulfones, 2,3-diphenyl-2,3-di-hydro-4-1,3-benzo-thia-zine-1,1,4-trione, CHNOS, and 2,3-diphenyl-2,3-di-hydro-4-pyrido[3,2-][1,3]thia-zine-1,1,4-trione, CHNOS, crystallize in space group 2/ with two mol-ecules in each of the asymmetric units and have almost identical unit cells and extended structures. In both structures, the thia-zine rings exhibit a screw-boat pucker. The inter-molecular inter-actions observed are C-H⋯O-type hydrogen bonds and parallel partial π-π stacking between the fused aromatic rings (benzo- or pyrido-) of the core of the mol-ecules within each asymmetric unit, and also connecting to mol-ecules with translational periodicity in the -axis direction in what can be described as columns (two per asymmetric unit) of stacked mol-ecules with alternating chirality. The pendant phenyl groups of both mol-ecules do not participate in aromatic ring inter-actions.
标题化合物砜类，2,3 - 二苯基 - 2,3 - 二氢 - 4 - [1,3]苯并噻嗪 - 1,1,4 - 三酮（C₁₉H₁₁NO₃S）和2,3 - 二苯基 - 2,3 - 二氢 - 4 - 吡啶并[3,2 - b][1,3]噻嗪 - 1,1,4 - 三酮（C₁₈H₁₀N₂O₃S），在空间群P2₁/c中结晶，每个不对称单元中有两个分子，且具有几乎相同的晶胞和扩展结构。在这两种结构中，噻嗪环呈现船式扭船构象。观察到的分子间相互作用为C - H⋯O型氢键以及每个不对称单元内分子核心的稠合芳环（苯并或吡啶并）之间的平行部分π - π堆积，并且在z轴方向上以平移周期性连接分子，形成具有交替手性的堆叠分子柱（每个不对称单元两个）。两种分子的侧链苯基不参与芳环相互作用。
