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

Burkin G. M., Annadurdyyeva S., Kutasevich A. G., Guliyeva N. A., Hasanov K. I., AKKURT M., ...Daha Fazla

Acta Crystallographica Section E: Crystallographic Communications, cilt.81, sa.Pt 6, ss.543-548, 2025 (ESCI, Scopus) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 81 Sayı: Pt 6
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1107/s2056989025004426
  • Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.543-548
  • Anahtar Kelimeler: 4+2 cycloaddition, acylation, crystal structure, disorder, furan, Hirshfeld surface analysis, sulfonamide, weak interactions
  • Erciyes Üniversitesi Adresli: Evet

Özet

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.