Nichol Gary S, Vardanyan Ruben, Hruby Victor J
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, AZ 85721, USA.
J Chem Crystallogr. 2010 Nov;40(11):961-964. doi: 10.1007/s10870-010-9771-1.
As part of a study into new Fentanyl-derived opioid compounds with potent analgesic activity and reduced side effects the starting material title compound, CHNO (), was synthesized and characterized by NMR spectroscopy and single-crystal X-ray diffraction. The crystal structure is monoclinic with unit cell parameters = 14.1480(3) Å, = 14.1720(4) Å, = 27.6701(7) Å, = 96.956(1)°, = = 90°. The compound has crystallized with four crystallographically unique molecules in the asymmetric unit; each molecule has a very similar conformation and an analysis of the structure shows that although all four unique molecules overlay very well there is no evidence of -symmetry which would relate the molecules in the higher symmetry space group 2/. The crystal packing consists of two separate hydrogen bonded chains which are linked together to form a thick 2D structure in the plane.
作为一项对具有强效镇痛活性和减少副作用的新型芬太尼衍生阿片类化合物研究的一部分,起始原料标题化合物CHNO()被合成,并通过核磁共振光谱和单晶X射线衍射进行表征。晶体结构为单斜晶系,晶胞参数a = 14.1480(3) Å,b = 14.1720(4) Å,c = 27.6701(7) Å,β = 96.956(1)°,α = γ = 90°。该化合物在不对称单元中结晶出四个晶体学上独特的分子;每个分子具有非常相似的构象,结构分析表明,尽管所有四个独特分子非常好地重叠,但没有证据表明存在将分子与更高对称空间群2/相关联的对称关系。晶体堆积由两条单独的氢键链组成,它们连接在一起在平面上形成一个厚的二维结构。