2-[2-Hydroxyethyl-[2-(2-naphthalen-1-yloxyethoxy)ethyl]amino]ethanol | 730960-05-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-[2-Hydroxyethyl-[2-(2-naphthalen-1-yloxyethoxy)ethyl]amino]ethanol
• 英文别名: 2-[2-hydroxyethyl-[2-(2-naphthalen-1-yloxyethoxy)ethyl]amino]ethanol
• CAS: 730960-05-1
• 化学式: C₁₈H₂₅NO₄
• 分子量: 319.401
• InChiKey: GXDPERCQIFDVQV-UHFFFAOYSA-N

物化性质

• 沸点：
  512.5±40.0 °C(Predicted)
• 密度：
  1.175±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  23
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  62.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[2-Hydroxyethyl-[2-(2-naphthalen-1-yloxyethoxy)ethyl]amino]ethanol 、 三氯化铁 在 calcium hydride 作用下， 以 四氢呋喃 为溶剂， 以80%的产率得到iron(3+);2-[2-(2-naphthalen-1-yloxyethoxy)ethyl-(2-oxidoethyl)amino]ethanolate;hexachloride
  参考文献：
  名称：

  Six-Membered Metalla-coronands. Synthesis and Crystal Packing:  Columns, Compartments, and 3D-Networks^,

  摘要：

  Reaction of various N-substituted diethanolamines H2L3 (4) with calcium hydride and iron(III) chloride leads to the self-assembly of six-membered ferric wheels [Fe6X6(L-3)(6)] (5). Principally, all the iron coronands are isostructural; however, they differ fundamentally with respect to their crystal packing. Exemplarily, this is discussed for selected members of the space groups R(3)over bar, P(3)over bar, P2(1)/c, P2(1)/n, C2/c, and P(1)over bar. Depending on the nature of their sidearms, the ferric wheels create various substructures. For instance, the ferric wheels 5a-i of space group R(3)over bar or P(3)over bar are piled in parallel in cylindrical columns, which are surrounded by six parallel columns alternately dislocated by 1/3c and 2/3 c against the central one. Pronounced van der Waals interactions give rise to compartmentation and incarceration of guest molecules as seen for 5e,g. However, in 5h strong pi-pi interactions create a three-dimensional scaffold, The most significant difference of the ferric wheels 5j-p of space groups P2(1)/c, P2(1/)n, and C2/c is that these ferric wheels are arranged in parallel in two orientations. They differ mainly only by the included angle of the two groups of parallel wheels. In the case of 51, molecular chains are formed in the crystal due to pi-pi interactions. The ferric wheels 5q-y of space group P(1)over bar are packed in the crystal most simply, with all the ferric wheels piled in parallel.

  DOI：

  10.1021/ic049799w

文献信息

• Six-Membered Metalla-coronands. Synthesis and Crystal Packing:  Columns, Compartments, and 3D-Networks^,
  作者：Rolf W. Saalfrank、Christian Deutscher、Stefan Sperner、Takayuki Nakajima、Ayuk M. Ako、Eveline Uller、Frank Hampel、Frank W. Heinemann

  DOI：10.1021/ic049799w

  日期：2004.7.1

  Reaction of various N-substituted diethanolamines H2L3 (4) with calcium hydride and iron(III) chloride leads to the self-assembly of six-membered ferric wheels [Fe6X6(L-3)(6)] (5). Principally, all the iron coronands are isostructural; however, they differ fundamentally with respect to their crystal packing. Exemplarily, this is discussed for selected members of the space groups R(3)over bar, P(3)over bar, P2(1)/c, P2(1)/n, C2/c, and P(1)over bar. Depending on the nature of their sidearms, the ferric wheels create various substructures. For instance, the ferric wheels 5a-i of space group R(3)over bar or P(3)over bar are piled in parallel in cylindrical columns, which are surrounded by six parallel columns alternately dislocated by 1/3c and 2/3 c against the central one. Pronounced van der Waals interactions give rise to compartmentation and incarceration of guest molecules as seen for 5e,g. However, in 5h strong pi-pi interactions create a three-dimensional scaffold, The most significant difference of the ferric wheels 5j-p of space groups P2(1)/c, P2(1/)n, and C2/c is that these ferric wheels are arranged in parallel in two orientations. They differ mainly only by the included angle of the two groups of parallel wheels. In the case of 51, molecular chains are formed in the crystal due to pi-pi interactions. The ferric wheels 5q-y of space group P(1)over bar are packed in the crystal most simply, with all the ferric wheels piled in parallel.