| 172042-41-0

• CAS: 172042-41-0
• 化学式: C₂₇H₃₉BaN₃NiO₁₀S*I*I₃
• 分子量: 1301.32
• InChiKey: ZAKZMIYNFVJMGC-KPSZUHJXSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  、 硫酸亚氨脲 以 氯仿 为溶剂， 以76%的产率得到
  参考文献：
  名称：

  Synthesis and structure of metallomacrocycles based on isothiosemicarbazides

  摘要：

  New isothiosemicarbazide-based heteronucleating ligands have been synthesised by Ba2+-templated (1:1) macrocyclisation of the poly-etherdialdehydes,3,3'-(3,6-dioxaoctane-1,8-diyldioxy)bis (2-hydroxybenzaldehyde) and 3,3'-(3,6,9-trioxaundecane-1,11-diyldioxy)bis(2-hydroxybenzaldehyde), by using S-methylisothiosemicarbazide as the diamine building block. Thus, the linear polyether dialdehydes (2-hydroxybenzaldehyde-3-yl)-O-(CH2CH2O)(n)-(3-yl-2-hydroxybenzaldehyde), with n=3 and 4, react with S-methylisothiosemicarbazide in the presence of Ba(CF3SO3)(2) and Ni(CH3COO)(2) . 4H(2)O to give two nickel/barium complexes 5 and 6, the crystal structures of which are described. 5: triclinic, , a=9.886(3), b=12.376(4), c=13.845(6) Angstrom, alpha=73.97(3), beta=88.58(3), gamma=83.26(3)degrees, Z=1; 6: triclinic, , a=10.767(2), b=13.221(2), c=15.986(2) Angstrom, alpha=102.57(1), beta=101.13(1), gamma=109.91 (1)degrees, Z=2. Treatment of these complexes with an aqueous solution of guanidinium sulfate yields the respective Ba free metallomacrocycles. The crystal structure of one of these (3 . H2O) has been determined. 3 . H2O: triclinic, , a=8.106(3), b=11.836(4), c=13.174(4) Angstrom, alpha=88.22(3), beta=76.64(3), gamma=70.30(3)degrees, Z=2. Its geometry is compared with its parent compound 5. It reveals that coordination of the Ba2+ cation (0.6 Angstrom above the mean plane of the O atoms) has little influence on the conformation of the macrocycle. The polyether ring in the two Ba complexes differs in size yet the Ba ... Ni distances are remarkably similar (3.664(5) versus 3.723(3) Angstrom) suggesting that the two metal atoms although not bonding may be touching.

  DOI：

  10.1016/0020-1693(95)04661-r
• 作为产物：
  描述：

  barium trifluoromethanesulfonate 、 S-甲基异硫氨基脲盐酸盐 、 nickel(II) acetate tetrahydrate 、 3,3'-(3,6,9-trioxaundecane-1,11-diyldioxy)-bis(2-hydroxybenzaldehyde) 以 四氢呋喃 、 甲醇 为溶剂， 以50%的产率得到
  参考文献：
  名称：

  Synthesis and structure of metallomacrocycles based on isothiosemicarbazides

  摘要：

  New isothiosemicarbazide-based heteronucleating ligands have been synthesised by Ba2+-templated (1:1) macrocyclisation of the poly-etherdialdehydes,3,3'-(3,6-dioxaoctane-1,8-diyldioxy)bis (2-hydroxybenzaldehyde) and 3,3'-(3,6,9-trioxaundecane-1,11-diyldioxy)bis(2-hydroxybenzaldehyde), by using S-methylisothiosemicarbazide as the diamine building block. Thus, the linear polyether dialdehydes (2-hydroxybenzaldehyde-3-yl)-O-(CH2CH2O)(n)-(3-yl-2-hydroxybenzaldehyde), with n=3 and 4, react with S-methylisothiosemicarbazide in the presence of Ba(CF3SO3)(2) and Ni(CH3COO)(2) . 4H(2)O to give two nickel/barium complexes 5 and 6, the crystal structures of which are described. 5: triclinic, , a=9.886(3), b=12.376(4), c=13.845(6) Angstrom, alpha=73.97(3), beta=88.58(3), gamma=83.26(3)degrees, Z=1; 6: triclinic, , a=10.767(2), b=13.221(2), c=15.986(2) Angstrom, alpha=102.57(1), beta=101.13(1), gamma=109.91 (1)degrees, Z=2. Treatment of these complexes with an aqueous solution of guanidinium sulfate yields the respective Ba free metallomacrocycles. The crystal structure of one of these (3 . H2O) has been determined. 3 . H2O: triclinic, , a=8.106(3), b=11.836(4), c=13.174(4) Angstrom, alpha=88.22(3), beta=76.64(3), gamma=70.30(3)degrees, Z=2. Its geometry is compared with its parent compound 5. It reveals that coordination of the Ba2+ cation (0.6 Angstrom above the mean plane of the O atoms) has little influence on the conformation of the macrocycle. The polyether ring in the two Ba complexes differs in size yet the Ba ... Ni distances are remarkably similar (3.664(5) versus 3.723(3) Angstrom) suggesting that the two metal atoms although not bonding may be touching.

  DOI：

  10.1016/0020-1693(95)04661-r