Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4<i>H</i>-4,6a-epoxybenzo[<i>b</i>]naphtho[1,8-<i>de</i>]azepine-5,6-dicarboxylate
The mol-ecular conformation of the title compound, C<sub>29</sub>H<sub>22</sub>F<sub>3</sub>NO<sub>7</sub>S, 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 <i>a-</i>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.
Authors
- Gleb M. Burkin
- Gizachew Mulugeta Manahelohe (ORCID: https://orcid.org/0000-0002-6098-9450)
- Selbi Annadurdyyeva (ORCID: https://orcid.org/0009-0004-8427-2552)
- Khudayar I. Hasanov
- Mehmet Akkurt (ORCID: https://orcid.org/0000-0003-2421-0929)
- Alexandra G. Kutasevich
- Narmina A. Guliyeva
Institutions
- Peoples' Friendship University of Russia (RU)
- Azerbaijan Medical University (AZ)
- Russian New University (RU)
- Baku Engineering University (AZ)
- University of Gondar (ET)
- Erciyes University (TR)
Publication Details
- Journal
- Acta Crystallographica Section E Crystallographic Communications
- Published
- 2025-05-23
- DOI
- https://doi.org/10.1107/s2056989025004426
- Citations
- 1
- Primary Topic
- Phenothiazines and Benzothiazines Synthesis and Activities
- Type
- article
- Field-Weighted Citation Impact
- 0.81
Funders
- RUDN University