Structure and stereochemistry of 11-(o-chlorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one hemiethanol solvate

Abstract

C21H21C1N20.½C2HsOH , M r = 375.9, monoclinic, C2/c, a=33.492(10), b=11.045(3), c= 28.902 (9) A, t= 130.68 (2) °, V= 8108 (1) ,/k 3, Z= 16, D x = 1.23 Mg m -a, ,~,(Cu Ka) = 1.54178/~,, /~ = 1.785 mm -l, F(000) = 3184, T= 300 K, R = 0.072 for 4100 observed reflections. Two independent molecules in the unit cell. The molecular structure is determined from the X-ray data and confirms the structure previously assigned on the basis of chemical and spectroscopic evidence. In both molecules the sevenmembered and cyclohexene rings adopt distorted boat and 1,2-diplanar conformations, respectively, and the benzodiazepine and cyclohexene ring junction is cis. The molecules in the crystal are held together by hydrogen bonds.