Structure of 9-chloro-7-(2-chlorophenyl)-3,5-dihydro-[1,2,4] triazino[4,3-a][1,4]benzodiazepin-2(1H)-one.
C17H12Cl2N4O, Mr = 359.2, triclinic, P1-, a = 8.777 (8), b = 12.715 (4), c = 14.883 (4) A, alpha = 95.69 (2), beta = 83.62 (3), gamma = 93.46 (3) degrees, V = 1640.5 A3, Z = 4, Dx = 1.454 g cm-3, lambda(Mo K alpha) = 0.71069 A, mu = 3.99 cm-1, F(000) = 736, T = 293 K, R = 0.039 for 2783 observed reflections. The seven-membered heterocyclic ring has a cycloheptatriene-like boat conformation with bow and stern angles 60.5 (8) and 33.8 (8) degrees, and 59.8 (8) and 35.9 (8) degrees, respectively, in the two independent molecules. The triazino ring is near planar in both molecules. The angles between the 7-phenyl ring and the fused benzo moiety are 88.9 (8) and 82.0 (8) degrees. Corresponding bond lengths and angles in the two molecules are generally similar and agree well with accepted values.
Kemmish
H J
HJ
Department of Chemistry, University of Birmingham, England.
Hamor
T A
TA
D001570:Benzodiazepinones / Q000032:analysis*; D008968:Molecular Conformation; D011619:Psychotropic Drugs / Q000032:analysis*; D014227:Triazines / Q000032:analysis*; D014961:X-Ray Diffraction
D001570:Benzodiazepinones; D011619:Psychotropic Drugs; D014227:Triazines; C064325:9-chloro-7-(2-chlorophenyl)-3,5-dihydro-(1,2,4)triazino(4,3-a)(1,4)benzodiazepin-2(1H)-one