Cargando…

Crystal structure and Hirshfeld surface analysis of 3,4-di­hydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione

The title compound, C(17)H(12)O(4), was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthra­quinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the mol­ecules are linked by C—H⋯O hydrogen bonds, forming sheets...

Descripción completa

Detalles Bibliográficos
Autores principales: Zazouli, Sofia, Chigr, Mohammed, Jouaiti, Ahmed, Kyritsakas, Nathalie, Ketatni, El Mostafa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7133044/
https://www.ncbi.nlm.nih.gov/pubmed/32280507
http://dx.doi.org/10.1107/S2056989020003965
Descripción
Sumario:The title compound, C(17)H(12)O(4), was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthra­quinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the mol­ecules are linked by C—H⋯O hydrogen bonds, forming sheets lying parallel to the ab plane. The sheets are connected through π–π and C=O⋯π inter­actions to generate a three-dimensional supra­molecular network. Hirshfeld surface analysis was used to investigate inter­molecular inter­actions in the solid-state: the most important contributions are from H⋯H (43.0%), H⋯O/O⋯H (27%), H⋯C/C⋯H (13.8%) and C⋯C (12.4%) contacts.