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.

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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

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article

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

Gleb M. Burkin, Gizachew Mulugeta Manahelohe, Selbi Annadurdyyeva, Khudayar I. Hasanov et al.
1 citations
Acta Crystallographica Section E Crystallographic Communications
Phenothiazines and Benzothiazines Synthesis and Activities
0.81
article

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

Gleb M. Burkin, Gizachew Mulugeta Manahelohe, Selbi Annadurdyyeva, Khudayar I. Hasanov, Mehmet Akkurt, Alexandra G. Kutasevich, Narmina A. Guliyeva
article en
1 citations

Abstract

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.

Acta Crystallographica Section E Crystallographic CommunicationsVol. 81(6)
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)
RUDN University
Clean water and sanitation
Openalex Percentile: Top 28%
Phenothiazines and Benzothiazines Synthesis and Activities
0.81
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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 — Gleb M. Burkin, Gizachew Mulugeta Manahelohe, et al. · Acta Crystallographica Section E Crystallographic Communications (2025) | TGRS Research Map | TGRS