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Journal of Structural Chemistry

2013 year, number 6


O. N. Podmareva1, Z. A. Starikova2, N. V. Tsirul’nikova1
1Institute of Chemical Reagents and High-Purity Chemical Substances, Moscow, Russia
2A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russia
Keywords: N,N-ethylene-bis-ОІ-alanine, ethylenediamine-N,N-di-3-propionic acid, EDDP, complexing agent, asymmetric structure, single-crystal X-ray diffraction


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. С8Н16N2O4×Н2О crystals are monoclinic; space group Р 21/c , а = 12.7416(4) Å, b = 6.5470(2) Å, c = 12.1908(4) Å, β = 93.100(1)°, Z = 4, ρx = 1.454 mg/m3, and R1(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.