Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(tri-fluoro-meth-yl)phen-yl]sulfon-yl}-7,8-di-hydro-4H-4,6a-ep-oxy-benzo[b]naphtho-[1,8-de]azepine-5,6-di-carboxyl-ate.

Abstract

The mol-ecular conformation of the title compound, C₂₉H₂₂F₃NO₇S, 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 a-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.