Annadurdyyeva Selbi, Levina Anastasia E, Khrustalev Victor N, Nazarova Roya Z, Hasanov Khudayar I, Sadikhova Nurlana D, Akkurt Mehmet, Manahelohe Gizachew Mulugeta
RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.
Zelinsky Institute of Organic Chemistry of RAS, 4, 7 Leninsky Prospect, 119991 Moscow, Russian Federation.
Acta Crystallogr E Crystallogr Commun. 2025 Jul 17;81(Pt 8):706-710. doi: 10.1107/S2056989025006231. eCollection 2025 Aug 1.
In the title compound, CHNOS, the mol-ecular conformation is stable with intra-molecular C-H⋯O and C-H⋯N inter-actions being observed. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, forming layers parallel to the (100) plane. In addition, π-π [centroid-to-centroid distance = 3.4961 (7) Å] and C-H⋯π inter-actions connect the mol-ecules within the layers. The layers are also bound to each other by van der Waals inter-actions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (53.2%), C⋯H/H⋯C (28.9%) and O⋯H/H⋯O (13.8%) contacts.
在标题化合物CHNOS中，分子构象稳定，观察到分子内存在C—H⋯O和C—H⋯N相互作用。在晶体中，分子通过C—H⋯O相互作用相连，形成平行于(100)平面的层。此外，π-π[质心到质心距离 = 3.4961 (7) Å]和C—H⋯π相互作用连接层内的分子。这些层还通过范德华相互作用彼此相连。对晶体结构的 Hirshfeld 表面分析表明，晶体堆积中最重要的贡献来自H⋯H（53.2%）、C⋯H/H⋯C（28.9%）和O⋯H/H⋯O（13.8%）接触。
