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Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-tri-methyl-benz-yl)oxazolidin-2-yl]phenol.

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)°, respectively, with the 4-bromo-phenol and 1,3,5-tri-methyl-benzene rings. In the crystal, adjacent mol-ecules are connected via C-H⋯O hydrogen bonds and C-H⋯π inter-actions into layers parallel to the (200) plane. The packing is strengthened by van der Waals inter-actions between parallel mol-ecular layers. A Hirshfeld surface analysis shows that H⋯H (58.2%), C⋯H/H⋯C (18.9%), and Br⋯H/H⋯Br (11.5%) inter-actions are the most abundant in the crystal packing.

SUBMITTER: Khalilov AN 

PROVIDER: S-EPMC9260360 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-tri-methyl-benz-yl)oxazolidin-2-yl]phenol.

Khalilov Ali N AN   Khrustalev Victor N VN   Fortalnova Elena A EA   Akkurt Mehmet M   Yıldırım Sema Öztürk SÖ   Bhattarai Ajaya A   Mamedov İbrahim G İG  

Acta crystallographica. Section E, Crystallographic communications 20220610 Pt 7

The title compound, C<sub>20</sub>H<sub>24</sub>BrNO<sub>2</sub>, 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 <i>endo</i> position. The mean plane of the oxazolidine ring makes dihedral angles of 77.74 (10) and 45.50 (11)°, respectively, with the 4-bromo-phenol and 1,3,5-tri-methyl-benzene rings. In the crystal, adjacent mol-ecules are connect  ...[more]

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