pentaaqua(4-oxo-4H-pyran-2,6-dicarboxylato-O(4))copper(II) hydrate | 220771-16-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 英文名称: pentaaqua(4-oxo-4H-pyran-2,6-dicarboxylato-O(4))copper(II) hydrate
• 英文别名: pentaaqua(chelidonato-O(4))copper(II) monohydrate；copper;4-oxopyran-2,6-dicarboxylate;hexahydrate
• CAS: 220771-16-4
• 化学式: C₇H₁₂CuO₁₁*H₂O
• 分子量: 353.727
• InChiKey: QWMGIIVUORDRPD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -7.58
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  113
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  白屈菜酸 、 水 、 copper(II) sulfate 以 水 为溶剂， 生成 pentaaqua(4-oxo-4H-pyran-2,6-dicarboxylato-O(4))copper(II) hydrate
  参考文献：
  名称：

  Pentaaqua(chelidonato-O⁴)copper(II) monohydrate

  摘要：

  In crystals of pentaaqua(4-oxo-4H-pyran-2,6-dicarboxylato-O-4)copper(II) hydrate, [Cu(C7H2O6)(H2O)(5)]. H2O, the Cu-II cation is surrounded by an elongated O-6 octahedron. The chelidonate anion (chel, [C5H2O2(COO)(2)](2-)) binds to the metal centre through the carbonyl rather than a carboxylate oxygen, and forms a long axial bond Cu-O bond [2.6746 (16) Angstrom]. The axial Cu-O-aqua is also relatively long [2.3763(15)Angstrom]. The molecular assembly in the crystal is stabilized by a complex three-dimensional network of intermolecular O-H ... O bonds [O ... O 2.597 (2)-2.851 (2) Angstrom], the water molecules providing the donors, and the carboxylate and carbonyl groups of the chel Ligand most of the accepters, of the hydrogen bonding.

  DOI：

  10.1107/s0108270198011895