Elgemeie Galal H, Metwally Nadia H, Abd Al-Latif El-Shimaa S M, Jones Peter G
Chemistry Department, Faculty of Science, Helwan University, Cairo, Egypt.
Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt.
Acta Crystallogr E Crystallogr Commun. 2025 Aug 12;81(Pt 9):827-831. doi: 10.1107/S2056989025006991. eCollection 2025 Sep 1.
In the structure of the title compound, CHN·CHNOS·CHNOS, the central pyridinic rings are approximately coplanar to the benzo-thia-zole moieties. The phenyl groups are appreciably angled to the central rings [inter-planar angles of 57.30 (3)° for the anion and 79.01 (4)° for the neutral mol-ecule]. Bond lengths and angles correspond to considerable delocalization of the π bonding, especially for the anion; all four C=O bond lengths are similar [1.2365 (13)-1.2591 (13) Å]. The two main residues display different configurations about the formally double C-C bonds between the benzo-thia-zole and pyridinic ring systems; the neutral mol-ecule is , facilitating an intra-molecular N-H⋯O hydrogen bond, but the anion is , allowing a short intra-molecular S⋯O contact of 2.5794 (10) Å. Within the asymmetric unit, the piperidinium cation is hydrogen bonded to an oxygen atom of the anion; the anion and the neutral mol-ecule are connected by two N-H⋯O hydrogen bonds, forming a ring of graph-set (8). Asymmetric units are linked to form inversion-symmetric dimers by an H⋯O hydrogen bond. These are further linked by a C-H⋯O hydrogen bond to form a broad ribbon of residues parallel to the axis.
在标题化合物CHN·CHNOS·CHNOS的结构中，中心吡啶环与苯并噻唑部分大致共面。苯基与中心环明显成一定角度[阴离子的面间角为57.30 (3)°，中性分子的面间角为79.01 (4)°]。键长和键角对应于π键的显著离域，特别是对于阴离子；所有四个C=O键长相似[1.2365 (13) - 1.2591 (13) Å]。两个主要残基在苯并噻唑和吡啶环系统之间形式上的双键C-C键周围显示出不同的构型；中性分子是 ，有利于分子内N-H⋯O氢键的形成，但阴离子是 ，允许2.5794 (10) Å的短分子内S⋯O接触。在不对称单元内，哌啶鎓阳离子通过氢键与阴离子的一个氧原子相连；阴离子和中性分子通过两个N-H⋯O氢键相连，形成一个图式为 (8)的环。不对称单元通过H⋯O氢键连接形成反演对称二聚体。这些二聚体通过C-H⋯O氢键进一步连接，形成一条平行于 轴的宽残基带。
