Crystal structure of triethyl 6-benzoyl-3a-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydro-5-methyl-1H-pyrro[1,2-a][1,5]benzodiazepine-1,2,3-tricarboxylate

The crystal structure of the title compound (C35H37N2O7F, M-r = 616.69) has been determined. It crystallizes in orthorhombic space group Pc2(1)b with cell dimensions a = 10.048(2), b = 15.117(7), c = 21.424(5) Angstrom, V = 3254.47(5) Angstrom(3), Z = 4, Dc = 1.259 gcm(-3), CuK alpha(lambda = 1.5418 Angstrom), F(000) = 1032, mu = 0.224 mm(-1). The structure was solved by direct methods and refined by full-matrix least-squares method, and final discrepancy factor is 0.069 for 1968 observed reflections. The molecular backbone is tricyclic with a central seven-membered 1,5-diazepine ring in twisted boat-like conformation and fused to a pyrrolidine ring and benzene ring.