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

ABSTRACT: The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthra-quinone ring system (r.m.s. deviation = 0.039?Å) and the dioxepine ring is 16.29?(8)°. In the crystal, the mol-ecules are linked by C-H?O hydrogen bonds, forming sheets lying parallel to the ab plane. The sheets are connected through ?-? and C=O?? inter-actions to generate a three-dimensional supra-molecular network. Hirshfeld surface analysis was used to investigate inter-molecular inter-actions 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.

SUBMITTER: Zazouli S

PROVIDER: S-EPMC7133044 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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

Zazouli Sofia S Chigr Mohammed M Jouaiti Ahmed A Kyritsakas Nathalie N Ketatni El Mostafa EM

Acta crystallographica. Section E, Crystallographic communications 20200327 Pt 4

The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthra-quinone ring system (r.m.s. deviation = 0.039 Å) and the dioxepine ring is 16.29 (8)°. In the crystal, the mol-ecules 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 inter-actions to generate a three-dimensional supra-molecular network. Hirshfeld surfac ...[more]

PMID: 32280507

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