Crystal and molecular structure of the “asymmetric-ethylenediamine-N,N-di-3-propionic acid monohydrate

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• 作者：O. N. Podmareva (1)
  Z. A. Starikova (2)
  N. V. Tsirul’nikova (1)
  
• 关键词：N ; N ; ethylene ; bis ; β ; alanine ; ethylenediamine ; N ; N ; di ; 3 ; propionic acid ; EDDP ; complexing agent ; asymmetric structure ; single ; crystal X ; ray diffraction
• 刊名：Journal of Structural Chemistry
• 出版年：2013
• 出版时间：November 2013
• 年：2013
• 卷：54
• 期：6
• 页码：1101-1106
• 全文大小：172 KB
• 作者单位：O. N. Podmareva (1)
  Z. A. Starikova (2)
  N. V. Tsirul’nikova (1)
  
  1. Institute of Chemical Reagents and High-Purity Chemical Substances, Moscow, Russia
  2. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
  
• ISSN：1573-8779

文摘

A new complexing agent the “asymmetric-ethylenediamine-N,N-di-3-propionic acid (as.EDDP) is obtained. The crystal structure of the new compound is determined by single-crystal X-ray diffraction. C8H16N2O4·H2O crystals are monoclinic; space group P21/c, a = 12.7416(4) ?, b = 6.5470(2) ?, c = 12.1908(4) ?, β = 93.100(1)°, Z = 4, ρ x = 1.454 mg/m3, and R 1 (I > 2.0σ(I)) = 0.0326. In the solid form, the as.EDDP molecule has a double betaine structure: The intramolecular hydrogen bonds with the betaine proton of the tertiary nitrogen atom are formed with the participation of one oxygen atom of the carboxyl group of each 3-propionic fragment, which forms two N(1)-H(1N)-bonded six-membered H-cycles. The intermolecular hydrogen bonds are formed between the three hydrogen atoms of the protonated primary nitrogen atom and the oxygen atoms of the 3-propionic fragments of three other as.EDDP molecules. The water molecule participates in the formation of intermolecular hydrogen bonds with the oxygen atom of one carboxyl group of the molecule.