[Zn(2,2′-oxydiacetate)(H₂O)₂(nicotinamide)] | 1206670-62-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [Zn(2,2′-oxydiacetate)(H₂O)₂(nicotinamide)]
• 英文别名: [Zn(oda)(H₂O)₂(na)]；diaqua(oxydiacetato-κ3O,O',O'')(pyridine-3-carboxamide-κN1)copper(II)；Diaqua(oxydiacetato-kappa^3^O,O',O'')(pyridine-3-carboxamide-kappaN^1^)copper(II)；copper;2-(carboxylatomethoxy)acetate;pyridine-3-carboxamide;dihydrate
• CAS: 1206670-62-3
• 化学式: C₁₀H₁₄CuN₂O₈
• 分子量: 353.776
• InChiKey: SXDSZCQHGBBKHQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.97
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  148
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  [Zn(2,2′-oxydiacetate)(H₂O)₂(nicotinamide)] 生成 zinc(II) oxide
  参考文献：
  名称：

  Synthesis, characterization and properties of nicotinamide and isonicotinamide complexes with diverse dicarboxylic acids

  摘要：

  Five nicotinamide and isonicotinamide complexes with diverse dicarboxylic acids, {[Cu(mu(2)-ida)(na)]center dot H2O}(n) (1), [Cu(oda)(H2O)(2)(ina)] (2), [Zn(oda)(H2O)(2)(na)] (3), [Zn(oda)(H2O)(2)(ina)]center dot H2O (4) and [Zn(tda)(H2O)(2)(ina)]center dot 2H(2)O (5), [ida: 2,2'-iminodiacetate, NH(CH2COOH)(2), oda: 2,2'-oxydiacetate, O(CH2COOH)(2), tda: 2,2'-thiodiacetate, S(CH2COOH)(2), na: nicotinamide and ina = isonicotinamide] were synthesized and characterized by elemental analysis, IR spectroscopy and single crystal X-ray diffraction. In all complexes, ina and na ligands connected to metal centers from pyridyl nitrogen atom. In complex 1, ida ligand acts as a bridging ligand to form 1D chain while in the other complexes, oda and tda act as chelating ligands. In all complexes, three dimensional (3D) supramolecular networks are generated through the O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds. Moreover, thermal, photoluminescence and optical absorption properties were studied. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2017.02.013
• 作为产物：
  描述：

  copper(II) oxydiacetate hemihydrate 、 水 、 烟酰胺 以 甲醇 、 水 为溶剂， 生成 [Zn(2,2′-oxydiacetate)(H₂O)₂(nicotinamide)]
  参考文献：
  名称：

  Aqua(oxydiacetato-κ³O,O′,O′′)(pyridine-3-carboxamide-κN¹)copper(II) sesquihydrate

  摘要：

  In the monomeric title compound, [Cu(C4H4O5)(C6H6N2O)(H2O)]center dot 1.5H(2)O, the Cu-II cation is bound in a square-pyramidal coordination to a tridentate oxydiacetate (ODA) ligand, a monodentate pyridine-3-carboxamide (p3ca) ligand and one aqua ligand, where the two organic ligands form the basal plane and the water O atom occupies the unique apical site. The ODA ligand presents a slight out-of-plane puckering in its central ether O atom, while the p3ca ligand is essentially planar. The availability of efficient donors and acceptors for hydrogen bonding results in the formation of strongly linked hydrogen-bonded bilayers parallel to (101), with an interplanar distance of 3.18 (1) angstrom and a stacking separation between the bilayers of 3.10 (1) angstrom, both of them governed by extended pi-pi interactions. The disordered nature of the solvent water molecules around inversion centres is discussed. The monoaqua compound is compared with the octahedral diaqua analogue, [Cu(C4H4O5)(C6H6N2O)(H2O)(2)], reported recently [Perec & Baggio (2009). Acta Cryst. C65, m296-m298].

  DOI：

  10.1107/s0108270110040989

文献信息

• Diaqua(oxydiacetato-κ³<i>O</i>,<i>O</i>′,<i>O</i>′′)(pyridine-3-carboxamide-κ<i>N</i>¹)copper(II)
  作者：Mireille Perec、Ricardo Baggio

  DOI：10.1107/s0108270109025293

  日期：2009.8.15

  In the mononuclear title compound, [Cu(C4H4O5)(C6H6N2O)(H2O)(2)], the Cu-II centre is bound to a chelating oxydiacetate ligand, a monodentate pyridine-3-carboxamide unit and two water molecules, defining an octahedral coordination where the first two ligands form the equatorial plane and the last two occupy the apical sites. The planar oxydiacetate ligand is slightly disordered at its central ether O atom. The availability of efficient donors and acceptors for hydrogen bonding results in a complex interaction scheme where each monomer links to six similar units to define a well connected three-dimensional structure. A comparison is made with related structures in the literature, and the reasons for their differences are discussed.