Yennawar Hemant P, Mal Tapas K, Olsen Mark A, Lagalante Anthony F, Louca Evelyn M, Gavalis Aloura D, 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. 2024 Jun 4;80(Pt 7):699-703. doi: 10.1107/S2056989024005103. eCollection 2024 Jun 1.
3-Phenyl-2-(thio-phen-3-yl)-2,3-di-hydro-4-pyrido[3,2-][1,3]thia-zin-4-one (CHNOS, ) and 2-(1-indol-3-yl)-3-phenyl-2,3-di-hydro-4-pyrido[3,2-][1,3]thia-zin-4-one 0.438-hydrate (CHNOS·0.438HO, ) crystallize in space groups 2/ and 2/, respectively. The asymmetric unit in each case is comprised of two parent mol-ecules, albeit of mixed chirality in the case of and of similar chirality in with the enanti-omers occupying the neighboring asymmetric units. Structure also has water mol-ecules (partial occupancies) that form continuous channels along the axis direction. The thia-zine rings in both structures exhibit an envelope conformation. Inter-molecular inter-actions in are defined only by C-H⋯O and C-H⋯N hydrogen bonds between crystallographically independent mol-ecules. In , hydrogen bonds of the type N-H⋯O between independent mol-ecules and C-H⋯N(π) type, and π-π stacking inter-actions between the pyridine rings of symmetry-related mol-ecules are observed.
3-苯基-2-(噻吩-3-基)-2,3-二氢-4-吡啶并[3,2-][1,3]噻嗪-4-酮（CHNOS， ）和2-(1-吲哚-3-基)-3-苯基-2,3-二氢-4-吡啶并[3,2-][1,3]噻嗪-4-酮0.438水合物（CHNOS·0.438H₂O， ）分别结晶于空间群2/ 和2/ 中。每种情况下的不对称单元均由两个母体分子组成，不过在 中为混合手性，在 中为相似手性，对映体占据相邻的不对称单元。结构 中也存在水分子（部分占有率），它们沿 轴方向形成连续通道。两种结构中的噻嗪环均呈现信封式构象。 中的分子间相互作用仅由晶体学独立分子之间的C-H⋯O和C-H⋯N氢键定义。在 中，观察到独立分子之间的N-H⋯O型氢键以及C-H⋯N(π)型氢键，以及对称相关分子的吡啶环之间的π-π堆积相互作用。
