The 1:1 co-crystal of 2-bromo-naphthalene-1,4-dione and 1,8-di-hydroxy-anthracene-9,10-dione: crystal structure and Hirshfeld surface analysis

Acta Crystallographica. Section E, Crystallographic Communications
Marlon D L ToninEdward R T Tiekink

Abstract

The asymmetric unit of the title co-crystal, C10H5BrO2·C14H8O4 [systematic name: 2-bromo-1,4-di-hydro-naphthalene-1,4-dione-1,8-dihy-droxy-9,10-di-hydro-anthracene-9,10-dione (1/1)], features one mol-ecule of each coformer. The 2-bromo-naphtho-quinone mol-ecule is almost planar [r.m.s deviation of the 13 non-H atoms = 0.060 Å, with the maximum deviations of 0.093 (1) and 0.099 (1) Å being for the Br atom and a carbonyl-O atom, respectively]. The 1,8-di-hydroxy-anthra-quinone mol-ecule is planar (r.m.s. deviation for the 18 non-H atoms is 0.022 Å) and features two intra-molecular hy-droxy-O-H⋯O(carbon-yl) hydrogen bonds. Dimeric aggregates of 1,8-di-hydroxy-anthra-quinone mol-ecules assemble through weak inter-molecular hy-droxy-O-H⋯O(carbon-yl) hydrogen bonds. The mol-ecular packing comprises stacks of mol-ecules of 2-bromo-naphtho-quinone and dimeric assembles of 1,8-di-hydroxy-anthra-quinone with the shortest π-π contact within a stack of 3.5760 (9) Å occurring between the different rings of 2-bromo-naphtho-quinone mol-ecules. The analysis of the Hirshfeld surface reveals the importance of the inter-actions just indicated but, also the contribution of additional C-H⋯O contacts as well as C=O⋯π inter-actions to the mol-ecular ...Continue Reading

References

Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jan 26, 2008·Chemical Communications : Chem Comm·Joshua J McKinnonMark A Spackman
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick
Jul 26, 2015·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Christer Aakeröy
Nov 14, 2015·Chemical Communications : Chem Comm·Naga K DuggiralaMichael J Zaworotko
Feb 13, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Sabrina SyedEdward R T Tiekink
Mar 24, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Sabrina SyedEdward R T Tiekink
Apr 7, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Colin R GroomSuzanna C Ward
Jun 10, 2016·Chemical Communications : Chem Comm·Geetha Bolla, Ashwini Nangia

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Citations

Apr 14, 2020·Acta Crystallographica. Section E, Crystallographic Communications·Sofia ZazouliEl Mostafa Ketatni

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