sodium oxalurate | 460049-76-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: sodium oxalurate
• CAS: 460049-76-7
• 化学式: C₃H₃N₂O₄*Na
• 分子量: 154.058
• InChiKey: LTALIMPKMYYLFN-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -6.06
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  112.32
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  cobalt(II) nitrate hexahydrate 、 sodium oxalurate 、 水 以 水 为溶剂， 以54%的产率得到trans-[Co(oxalurate)2(H2O)2]*2H2O
  参考文献：
  名称：

  Flexible Square Supramolecular Rings with Hydrogen-Bonded Bushing in Solid-State Oxalurate Complexes:  Versatility of the Oxalurate Ligand in Covalent and Noncovalent Binding

  摘要：

  Isotypic pseudooctahedral complexes of Co, Ni, and Cu with two chelating oxalurate ligands and two water molecules, trans-[M(oxalurate)(2)(H2O)(2)], have been synthesized and isolated by a novel progressive crystallization technique. Diffraction analyses reveal that the three complexes form isotypic solid-state structures in which the molecular connectivity and complex network of noncovalent interactions are qualitatively identical throughout the series. The oxalurate groups form unbounded chains through two different self-recognition patterns-a typical DA-AD motif and an unusual DDA'-A'DD form (D = hydrogen bond donor, A' = double acceptor). The unsymmetrical oxalurate group possesses the topological properties necessary to form aggregates of higher symmetry, and the "M(oxalurate)(2)" fragments form a rhombic 2-D motif with hydrogen-bonded corners and with hydrogen-bond acceptors directed to the inside of the cyclic aggregate. The 2-D net is stacked to form a channeled 3-D structure, in which the coordinated aqua ligands form the principal interlayer interactions. The slanted channels are occupied by the axial waters and by waters of crystallization, which are hydrogen bonded to the channel walls to form an ordered bushing. The extensive 3-D hydrogen-bonded superstructure is flexible enough to accommodate the distortion produced by the Jahn-Teller effect in the copper compound without requiring a qualitative structural change. The bonds affected by Jahn-Teller distortion in the Cu complex [Cu-O = 2.3788(15) Angstrom) are significantly longer than their analogues in the Co and Ni complexes [Co-O = 2.175(2), Ni-O = 2.094(9) Angstrom].

  DOI：

  10.1021/ic025648m