N¹-(2-Amino-ethyl)-ethane-1,2-diamine; compound with oxalic acid | 89685-69-8

• 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: N¹-(2-Amino-ethyl)-ethane-1,2-diamine; compound with oxalic acid
• 英文别名: N'-(2-aminoethyl)ethane-1,2-diamine;oxalic acid
• CAS: 89685-69-8
• 化学式: 3C₂H₂O₄*2C₄H₁₃N₃
• 分子量: 476.441
• InChiKey: VJSDWOMGAPBZGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.35
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  139
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  草酸 、 二乙烯三胺 以 水 为溶剂， 生成 N¹-(2-Amino-ethyl)-ethane-1,2-diamine; compound with oxalic acid
  参考文献：
  名称：

  Synthesis, Crystal Structure and Thermal Behaviour of the Diethylenetriammonium Oxalate-Water (1/4), (H3dien)2(ox)3.4H2O.

  摘要：

  The compound (H(3)dien)(2)(ox)(3) . 4H(2)O has been synthesized, chemically characterized, and its crystal structure determined by single-crystal X-ray diffraction at room temperature. It crystallizes in the triclinic system, space group P (1) over bar, cell dimensions a=8.626(3), b=9.361(1), c=9.385(1) Angstrom, alpha=66.02(5), beta=71.95(6), gamma=86.70(3)degrees, and Z=1. The structure was refined by full-matrix least-squares methods to R-factors of R(F-o)=0.072 and R(w)(F-o)=0.085. It consists of centrosymmetric and unconstrained oxalate dianions stacked in anionic ribbons which are linked together by an extensive three-dimensional hydrogen-bonding network involving the ammonium groups of the diethylenetriammonium cations and the oxygen atoms of oxalate and crystallization water molecules. The thermal behaviour of the compound has been studied by thermogravimetry (TG/DTG) and differential thermal (DTA and DSC) analysis in synthetic air and dinitrogen atmospheres. The dehydration step has been kinetically analyzed by nonisothermal methods and it is discussed on a structural basis.

  DOI：

  10.3891/acta.chem.scand.51-0013

文献信息

• Synthesis, Crystal Structure and Thermal Behaviour of the Diethylenetriammonium Oxalate-Water (1/4), (H3dien)2(ox)3.4H2O.
  作者：Pascual Román、Carmen Guzmán-Miralles、Antonio Luque、Javier I. Beitia、Esther Gómez-Fórneas、Charles A. McAuliffe、Stenbjörn Styring、Cecilia Tommos、Kurt Warncke、Bryan R. Wood

  DOI：10.3891/acta.chem.scand.51-0013

  日期：——

  The compound (H(3)dien)(2)(ox)(3) . 4H(2)O has been synthesized, chemically characterized, and its crystal structure determined by single-crystal X-ray diffraction at room temperature. It crystallizes in the triclinic system, space group P (1) over bar, cell dimensions a=8.626(3), b=9.361(1), c=9.385(1) Angstrom, alpha=66.02(5), beta=71.95(6), gamma=86.70(3)degrees, and Z=1. The structure was refined by full-matrix least-squares methods to R-factors of R(F-o)=0.072 and R(w)(F-o)=0.085. It consists of centrosymmetric and unconstrained oxalate dianions stacked in anionic ribbons which are linked together by an extensive three-dimensional hydrogen-bonding network involving the ammonium groups of the diethylenetriammonium cations and the oxygen atoms of oxalate and crystallization water molecules. The thermal behaviour of the compound has been studied by thermogravimetry (TG/DTG) and differential thermal (DTA and DSC) analysis in synthetic air and dinitrogen atmospheres. The dehydration step has been kinetically analyzed by nonisothermal methods and it is discussed on a structural basis.