dichlorobis(2-methylquinoline N-oxide-κO)zinc(II) | 446055-13-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: dichlorobis(2-methylquinoline N-oxide-κO)zinc(II)
• 英文别名: zinc;2-methyl-1-oxidoquinolin-1-ium;dichloride
• CAS: 446055-13-6
• 化学式: C₂₀H₁₈Cl₂N₂O₂Zn
• 分子量: 454.671
• InChiKey: MBHGPOTVDAAZCA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.43
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  50.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-甲基喹啉N-氧化物 、 zinc(II) chloride 以 乙醇 为溶剂， 以60%的产率得到dichlorobis(2-methylquinoline N-oxide-κO)zinc(II)
  参考文献：
  名称：

  Dichlorobis(2-methylquinolineN-oxide-κO)zinc(II) from powder data

  摘要：

  The crystal structure of the title compound, [ZnCl2(C10H9NO)(2)], has been determined from laboratory powder diffraction data. Although the powder pattern was initially indexed with tetragonal unit-cell dimensions, the correct solution was found in an orthorhombic space group using a combination of grid-search and simulated-annealing techniques. The subsequent bond-restrained Rietveld refinement gave bond lengths and angles within expected ranges. The molecule has crystallographically imposed twofold symmetry.

  DOI：

  10.1107/s0108270102005292