Title of article :
Synthesis, crystal structure and Hirshfeld surface analysis of 1,7-dimethyl-5a,6,11a,12-tetrahydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine
Author/Authors :
Çınar, Emine Berrin Department of Physics - Faculty of Arts and Sciences - Ondokuz Mayıs University, Turkey , Yeşilbağ, Semanur Department of Chemistry - Faculty of Arts and Sciences - Ondokuz Mayıs, University, Turkey , Doğan, Onur Erman Department of Chemistry - Faculty of Arts and Sciences - Ondokuz Mayıs, University, Turkey , Ağar, Erbil Department of Chemistry - Faculty of Arts and Sciences - Ondokuz Mayıs, University, Turkey , Dege, Necmi Department of Physics - Faculty of Arts and Sciences - Ondokuz Mayıs University, Turkey , Saif, Eiad Department of Computer and Electronic Engineering Technology - Sana'a Community, College, Yemen
Abstract :
Molecules 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 molecule form a dihedral angle of 72.01 (2)°. In the crystal, molecules 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 :
crystal structure , Hirshfeld surface , oxazines , DFT
