Crystal structure of ethyl 4-benzoyl-1a,2,3,4-tetrahydro-3-methyl-1a-(4-methylphenyl)-1H-azirino[1, 2-a][1,5]benzodiazepine-1-carboxylate (C28H28N2O3)

The crystal structure of the title compound, ethyl 4-benzoyl-1a,2,3,4-tetrahydro-3-methyl-1a-(4-methylphenyl)-1H-azirino[1,2-a] [1,5]benzodiazepine-1-carboxylate (C28H28N2O3, M-r=440.55), has been determined. It crystallizes in orthorhombic space group P-bca with cell dimensions a=16.407(5), b=16.462(4), c=18.372(9) Angstrom, V=4962.1(5) Angstrom(3), Z=8, D-c=1.180 gcm(-3), CuK alpha(lambda=1.5418 Angstrom), F(000)=1014, mu=0.58 mm(-1). The structure,was solved by direct; methods and refined by full-matrix least-squares methods, and the final discrepancy factor is 0.058 for 2216 observed reflections. The molecular backbone is a tricyclic system with the central seven-membered 1,5-diazepine ring in twisted boat-like conformation and cis-fused to both aziridine ring and benzene ring.http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000081538300006&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701Chemistry, Inorganic & NuclearCrystallographySCI(E)中文核心期刊要目总览(PKU)中国科学引文数据库(CSCD)0ARTICLE4263-2661