Crystal Structure of 1, 1-Dichloro-la, 3-diphenyl-1, la, 2, 3-tetrahydro-azirino [2, 1-d ] [1, 5]benzothiazepine (C22,H17Cl2NS )

The crystal structure of 1, l-dichloro-la, 3-diphenyl-l, la, 2, 3-te-trahydro-azirino[2, l-d ] [l, 5]benzothizeapine (C22H17Cl2NS, Mr= 398. 35) has beendetermined. The title compound crystallizes in orthorhombic space group Pbca with celldimensions a= 11. 579(3), b= 15. 14O(4), c=2l. 534(5) A, V= 3775. 04(5) A 3, Z= 8, D. = 1’ 402g. cm-3, MoKa(λ= 0. 7l073 A ), F (000) = lO64, μ= O. 245mm-1. The structure was solved by using direct methods and refined by full-matrixleast-Squares method, and the final crystallographic discrepancy factor is 0. 046 for4l94 observed rcflections. The molecular backbone is a tricyclic system with the centralseven-membered l, 5-thiazepine ring in twisted boat-like conformation and cis-fused toboth azirine ring and benzene ring.