3-甲基-8-{[4-(三氟甲基)苯基]磺酰基}-7,8-二氢-4,6a-环氧苯并[h]萘并[1,8-de]氮杂卓-5,6-二羧酸二甲酯的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(tri-fluoro-meth-yl)phen-yl]sulfon-yl}-7,8-di-hydro-4-4,6a-ep-oxy-benzo[]naphtho-[1,8-]azepine-5,6-di-carboxyl-ate.
作者信息
Burkin Gleb M, Annadurdyyeva Selbi, Kutasevich Alexandra G, Guliyeva Narmina A, Hasanov Khudayar I, Akkurt Mehmet, Manahelohe Gizachew Mulugeta
机构信息
RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.
Department of Chemical Engineering, Baku Engineering University, Hasan Aliyev, str. 120, Baku, Absheron AZ0101, Azerbaijan.
出版信息
Acta Crystallogr E Crystallogr Commun. 2025 May 23;81(Pt 6):543-548. doi: 10.1107/S2056989025004426. eCollection 2025 Jun 1.
The mol-ecular conformation of the title compound, CHFNOS, is stable due to the intra-molecular C-H⋯O hydrogen bonds. The central seven-membered ring adopts a distorted chair form. In the 7-oxabi-cyclo-[2.2.1]hepta-2,5-diene unit, the five-membered rings adopt envelope conformations. In the crystal, the mol-ecules are linked by C-H⋯O and C-H⋯F inter-actions, forming sheets parallel to the (002) plane. Additionally, S-O⋯π and π-π inter-actions [centroid-to-centroid distance = 3.6159 (7) Å] connect the mol-ecules along the axis direction. van der Waals inter-actions between the mol-ecular sheets reinforce the mol-ecular packing. A Hirshfeld surface analysis was conducted to visualize the various inter-molecular inter-actions, indicating that the largest contribution to the surface contacts is from H⋯H inter-actions (37.3%), followed by O⋯H/H⋯O (24.1%), F⋯H/H⋯F (19.0%), and C⋯H/H⋯C (10.3%) inter-actions.
标题化合物CHFNOS的分子构象由于分子内C-H⋯O氢键而稳定。中心七元环呈扭曲的椅式构象。在7-氧杂双环-[2.2.1]庚-2,5-二烯单元中，五元环呈信封式构象。在晶体中，分子通过C-H⋯O和C-H⋯F相互作用相连，形成平行于(002)平面的片层。此外，S-O⋯π和π-π相互作用[质心到质心距离 = 3.6159 (7) Å]沿轴方向连接分子。分子片层之间的范德华相互作用加强了分子堆积。进行了 Hirshfeld 表面分析以可视化各种分子间相互作用，结果表明对表面接触贡献最大的是H⋯H相互作用(37.3%)，其次是O⋯H/H⋯O(24.1%)、F⋯H/H⋯F(19.0%)和C⋯H/H⋯C(10.3%)相互作用。
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