Synthesis and crystal structure of 3,4-dihydro-7,8-dicarbonitrile-2H-1,5-benzodioxepine

The synthesis of 3,4-dihydro-7,8-dicarbonitrile-2H-1,5-benzodioxepine start ing from its dibromo derivative is described. The new dinitrile prepared wi th a good yield is characterized by spectroscopic techniques, IR, UV, H-1 a nd C-13-NMR, and by mass spectrometry. Some schemes for its fragmentation u nder electronic impact at 70 eV are proposed and discussed. A monocrystal f rom the product is selected and its crystal structure resolved. The solid c rystallizes in triclinic system with space group P-1. The crystal cohesion is assumed by Van-der-Waals interactions.