Gold(1+);pyrimidine-2-thiolate;triethylphosphane | 147998-60-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Gold(1+);pyrimidine-2-thiolate;triethylphosphane
• 英文别名: gold(1+);pyrimidine-2-thiolate;triethylphosphane
• CAS: 147998-60-5
• 化学式: C₁₀H₁₈AuN₂PS
• 分子量: 426.273
• InChiKey: WUZDXKSXSRNGDY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.91
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  26.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  氯(三乙基膦)金(I) 、 2-巯基嘧啶 在 KOH 作用下， 以 乙醇 为溶剂， 以60%的产率得到Gold(1+);pyrimidine-2-thiolate;triethylphosphane
  参考文献：
  名称：

  Triorganophosphinegold(I) complexes of pyridine-2-thionate and pyrimidine-2-thionate

  摘要：

  Triorganophosphinegold(I) complexes of the anions derived from pyridine-2-thione (2-pySH) and 1H-pyrimidine-2-thione (2-pymSH), [Au(PR3)(SR')] (R = Et, Ph or C6H11), have been prepared and characterized by spectroscopic (IR, H-1 and C-13 NMR and fast atom bombardment MS) methods and for the PPh3 compounds by X-ray crystallographic techniques. The mononuclear compounds feature linear gold atom geometries defined by P and S atoms with important parameters for [Au(PPh3)(2-pyS)]: Au-P 2.258(1), Au-S 2.297(2) angstrom and P-Au-S 177.9(1)degrees and for [Au(PPh3)(2-pymS)]: Au-P 2.253(2), Au-S 2.310(3) angstrom and P-Au-S 174.7(1)degrees. The [Au(PPh3)(2-pyS)] complex 2 crystallizes in the monoclinic space group P2(1)/c with unit-cell dimensions a = 12.235(1), b = 10.009(2), c = 1 7.292(2) angstrom, beta = 104.08(1)degrees and Z = 4; [Au(PPh3)(2-pymS)] 5 crystallizes in the triclinic space group P1BAR with a = 11.006(2), b = 11.356(4), c = 8.873(1) angstrom, alpha = 109.85(2), beta = 95.72(1), gamma = 93.55(2)degrees and Z = 2. The structures were refined to final R = 0.025 for 2527 reflections with I greater-than-or-equal-to 2.5sigma(I) and R = 0.057 for 3416 reflections with I greater-than-or-equal-to 2.5sigma(I) for 2 and 5, respectively.

  DOI：

  10.1039/dt9930000259

文献信息

• Triorganophosphinegold(I) complexes of pyridine-2-thionate and pyrimidine-2-thionate
  作者：Peter D. Cookson、Edward R. T. Tiekink

  DOI：10.1039/dt9930000259

  日期：——

  Triorganophosphinegold(I) complexes of the anions derived from pyridine-2-thione (2-pySH) and 1H-pyrimidine-2-thione (2-pymSH), [Au(PR3)(SR')] (R = Et, Ph or C6H11), have been prepared and characterized by spectroscopic (IR, H-1 and C-13 NMR and fast atom bombardment MS) methods and for the PPh3 compounds by X-ray crystallographic techniques. The mononuclear compounds feature linear gold atom geometries defined by P and S atoms with important parameters for [Au(PPh3)(2-pyS)]: Au-P 2.258(1), Au-S 2.297(2) angstrom and P-Au-S 177.9(1)degrees and for [Au(PPh3)(2-pymS)]: Au-P 2.253(2), Au-S 2.310(3) angstrom and P-Au-S 174.7(1)degrees. The [Au(PPh3)(2-pyS)] complex 2 crystallizes in the monoclinic space group P2(1)/c with unit-cell dimensions a = 12.235(1), b = 10.009(2), c = 1 7.292(2) angstrom, beta = 104.08(1)degrees and Z = 4; [Au(PPh3)(2-pymS)] 5 crystallizes in the triclinic space group P1BAR with a = 11.006(2), b = 11.356(4), c = 8.873(1) angstrom, alpha = 109.85(2), beta = 95.72(1), gamma = 93.55(2)degrees and Z = 2. The structures were refined to final R = 0.025 for 2527 reflections with I greater-than-or-equal-to 2.5sigma(I) and R = 0.057 for 3416 reflections with I greater-than-or-equal-to 2.5sigma(I) for 2 and 5, respectively.