摘要
通过2-甲基-4-对甲苯基-1-苯甲酰基-2，3-二氢-1H－1，5-苯并二氮杂与由不对称1-苯基-2-偶氮-1，3-丁二酮热解产生的a-羰基烯酮的[2＋4]环加成反应制备了标题化合物（C34H30N2O3，Mr=514．62），用X射线衍射测定了其单晶结构。晶体属单斜晶系，空间群为P21／n，a=11．560（1），b=19．058（3），c=13．207（2）A，β=106.82（1）°，V=2785.2（7）A3，Z=4，Dc=1．230g．cm-3，MoKa（λ=0.71073A），μ=0．064mm-1，F（000）=1088，2278个可观测衍子射点，R=0．046，Rw=0．049。分子骨架为由苯环、具有类扭船式构象的七元二氮杂环和略微扭曲的唑酮环构成的三环体系。
Title compound was synthesized by [2+4] cycloaddition reaction of 1-benzoyl-2-methyl-4-(4-methylphenyl)-2, 3-dihydro-1H-1, 5-benzodiazepine and a-carbonylketene generated fromasymmetric 2-diazo-1-phenyl-1, 3-butanedione and its crystal structure was determined by X-raydiffraction method. The single crystals belong to monoclinic, space group P21/n with a= 11. 560(1), b= 19.058(3), c= 13. 207(2) A β= 106. 82(1)°, V= 2785. 2 (7) A3, Z= 4, Dc=1. 230g. cm-3, MoKa(λ= 0. 71073 A ), μ= 0. 064mm-1, F(000) = 1088, C34H30N2O3, Mr=514. 62. The structure was solvee by using direct method and refined by full matrix least-squaresmethod, and the final R factor is 0. 046 for 2278 observed reflections. The molecular backbone isconsist of a tricyclic system with the central seven-membered 1, 5-diazepine ring in twisted boatlike con formation and cis-fused to both an 1, 3-oxazinone ring in a slightly distorted boat conformation and a benzene ring.
关键词
恶嗪并
苯并
二氮杂Zhou酮
晶体
分子结构
合成
1H,7H-1,3-oxazino[3,2-d][1,5]benzodiazepin-1-one
crystal structure
molecular structure
