Synthesis, crystal structure and Hirshfeld surface analysis of 1,7-dimethyl-5a,6,11a,12-tetra-hydro-benzo[ b]benzo[5,6][1,4]oxazino[2,3- e][1,4]oxazine

Emine Berrin Çınar; Semanur Yeşilbağ; Onur Erman Doğan; Erbil Ağar; Necmi Dege; Eiad Saif

doi:10.1107/S2056989020010646

Synthesis, crystal structure and Hirshfeld surface analysis of 1,7-dimethyl-5a,6,11a,12-tetra-hydro-benzo[ b]benzo[5,6][1,4]oxazino[2,3- e][1,4]oxazine

Acta Crystallogr E Crystallogr Commun. 2020 Aug 18;76(Pt 9):1472-1475. doi: 10.1107/S2056989020010646. eCollection 2020 Sep 1.

Authors

Emine Berrin Çınar¹, Semanur Yeşilbağ², Onur Erman Doğan², Erbil Ağar², Necmi Dege¹, Eiad Saif³

Affiliations

¹ Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, Turkey.
² Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs, University, Samsun, 55200, Turkey.
³ Department of Computer and Electronic Engineering Technology, Sana'a Community, College, Sana'a, Yemen.

Abstract

Mol-ecules of the title compound, C₁₆H₁₆N₂O₂, occupy special positions on the twofold rotation axes. The heterocyclic ring adopts a slightly twisted envelope conformation with one of the two junction carbon atoms as the flap. The mean planes through the two halves of the mol-ecule form a dihedral angle of 72.01 (2)°. In the crystal, mol-ecules are linked by pairs of C-H⋯O and N-H⋯C contacts into layers parallel to (100). H⋯H contacts make the largest contribution to the Hirshfeld surface (58.9%).

Keywords: DFT; Hirshfeld surface; crystal structure; oxazines.