Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(tri­fluoro­meth­yl)phen­yl]sulfon­yl}-7,8-di­hydro-4H-4,6a-ep­oxy­benzo[b]naphtho­[1,8-de]azepine-5,6-di­carboxyl­ate

Abstract

In the crystal, mol­ecules are linked by C—H⋯O inter­actions and C—H⋯F inter­actions to form sheets parallel to the (002) plane. In addition, S—O⋯π and π–π inter­actions link mol­ecules along the a-axis direction. van der Waals inter­actions between mol­ecular sheets consolidate the packing.

The mol­ecular conformation of the title compound, C₂₉H₂₂F₃NO₇S, is stable due to the intra­molecular C—H⋯O hydrogen bonds. The central seven-membered ring adopts a distorted chair form. In the 7-oxabi­cyclo­[2.2.1]hepta-2,5-diene unit, the five-membered rings adopt envelope conformations. In the crystal, the mol­ecules are linked by C—H⋯O and C—H⋯F inter­actions, forming sheets parallel to the (002) plane. Additionally, S—O⋯π and π–π inter­actions [centroid-to-centroid distance = 3.6159 (7) Å] connect the mol­ecules along the a-axis direction. van der Waals inter­actions between the mol­ecular sheets reinforce the mol­ecular packing. A Hirshfeld surface analysis was conducted to visualize the various inter­molecular inter­actions, indicating that the largest contribution to the surface contacts is from H⋯H inter­actions (37.3%), followed by O⋯H/H⋯O (24.1%), F⋯H/H⋯F (19.0%), and C⋯H/H⋯C (10.3%) inter­actions.