Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-trimethylbenzyl)-oxazondin-2-yl]phenol

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Khalilov A. N., Khrustalev V. N., Fortalnova E. A., AKKURT M., YILDIRIM S., Bhattarai A., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.78, pp.695-698, 2022 (ESCI)

• Publication Type: Article / Article
• Volume: 78
• Publication Date: 2022
• Doi Number: 10.1107/s2056989022005928
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.695-698
• Azerbaijan State University of Economics (UNEC) Affiliated: Yes

Abstract

The title compound, C20H24BrNO2, is chiral at the carbon atoms on either side of the oxygen atom of the oxazolidine ring and crystallizes as a racemate. The 1,3-oxazolidine ring adopts an envelope conformation with the N atom in an endo position. The mean plane of the oxazolidine ring makes dihedral angles of 77.74 (10) and 45.50 (11)degrees, respectively, with the 4-bromophenol and 1,3,5-trimethylbenzene rings. In the crystal, adjacent molecules are connected via C-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interactions into layers parallel to the (200) plane. The packing is strengthened by van der Waals interactions between parallel molecular layers. A Hirshfeld surface analysis shows that H center dot center dot center dot H (58.2%), C center dot center dot center dot H/H center dot center dot center dot C (18.9%), and Br center dot center dot center dot H/H center dot center dot center dot Br (11.5%) interactions are the most abundant in the crystal packing.