trans-bis(dimethyl sulfoxide-κO)-bis(3-oxo-4-hydroquinoxaline-2-carboxylato-κ(2)N(1),O(2))copper(II) | 1008409-53-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: trans-bis(dimethyl sulfoxide-κO)-bis(3-oxo-4-hydroquinoxaline-2-carboxylato-κ(2)N(1),O(2))copper(II)
• 英文别名: trans-Bis(dimethyl sulfoxide-kappaO)bis(3-oxoquinoxaline-2-carboxylato-kappa^2^N^1^,O^2^)copper(II)；copper;methylsulfinylmethane;3-oxo-4H-quinoxaline-2-carboxylate
• CAS: 1008409-53-7
• 化学式: C₂₂H₂₂CuN₄O₈S₂
• 分子量: 598.117
• InChiKey: PPTZSIBOKBGUMI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.44
• 重原子数：
  37
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  236
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  copper hydroxide 、 二甲基亚砜 、 3-羟基-2-喹喔啉羧酸 以 二甲基亚砜 为溶剂， 生成 trans-bis(dimethyl sulfoxide-κO)-bis(3-oxo-4-hydroquinoxaline-2-carboxylato-κ(2)N(1),O(2))copper(II)
  参考文献：
  名称：

  trans-Bis(dimethyl sulfoxide-κO)bis(3-oxo-3,4-dihydroquinoxaline-2-carboxylato-κ²N¹,O²)copper(II)

  摘要：

  The title compound, [Cu(C9H5N2O3)(2)(C2H6OS)(2)], consists of octahedrally coordinated Cu-II ions, with the 3-oxo-3,4-di-hydroquinoxaline-2-carboxylate ligands acting in a bidentate manner [Cu-O = 1.9116 (14) angstrom and Cu-N = 2.1191 (16) angstrom] and a dimethyl sulfoxide (DMSO) molecule coordinated axially via the 0 atom [Cu-O = 2.336 (5) and 2.418 (7) A for the major and minor disorder components, respectively]. The whole DMSO molecule exhibits positional disorder [0.62 (1):0.38 (1)]. The octahedron around the Cull atom, which lies on an inversion centre, is elongated in the axial direction, exhibiting a Jahn-Teller effect. The ligand exhibits tautomerization by H-atom transfer from the hydroxyl group at position 3 to the N atom at position 4 of the quinoxaline ring of the ligand. The complex molecules are linked through an intermolecular N-H...O hydrogen bond [N...O = 2.838 (2) angstrom] formed between the quinoxaline NH group and a carboxylate O atom, and by a weak intermolecular C-H...O hydrogen bond [3.392 (11) angstrom] formed between a carboxylate 0 atom and a methyl C atom of the DMSO ligand. There is a weak intramolecular C-H...O hydrogen bond [3.065 (3) angstrom] formed between a benzene CH group and a carboxylate O atom.

  DOI：

  10.1107/s0108270107010979