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二水合2,2'-[4,10-双(羧甲基)-4,10-二氮杂-1,7-二氮杂环十二烷-1,7-二亚基]二乙酸酯

2,2'-[4,10-Bis(carb-oxy-meth-yl)-4,10-diaza-1,7-diazo-niacyclo-dodecane-1,7-di-yl]diacetate dihydrate.

作者信息

Szalay Paul S, Zeller Matthias, Hunter Allen D

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 16;67(Pt 3):o644. doi: 10.1107/S1600536811004843.

Abstract

In the title compound, C(16)H(28)N(4)O(8)·2H(2)O, the 12-membered macrocycle has twofold crystallographic symmetry and the asymmetric unit comprises one half-mol-ecule. The four carbox-yl/carboxyl-ate groups reside on the same side of the macrocycle. The mol-ecule is a double zwitterion with two of the carb-oxy-lic acid H atoms transferred to the two N atoms on the opposite sides of the macrocycle, resulting in both N atoms having positive charges and leaving the two resulting carboxyl-ate groups with negative charges. The two remaining carb-oxy-lic acid groups and the carboxyl-ate groups form O-H⋯O hydrogen bonds with the crystal water mol-ecules. The H atoms bound to the N atoms within the macrocyle are engaged in two equivalent hydrogen bonds with the adjacent N atoms.

摘要

在标题化合物C(16)H(28)N(4)O(8)·2H(2)O中,12元大环具有二重晶体学对称性,不对称单元包含半个分子。四个羧基/羧酸盐基团位于大环的同一侧。该分子是一个双两性离子,其中两个羧酸H原子转移到大环相对侧的两个N原子上,导致两个N原子都带正电荷,而两个生成的羧酸盐基团带负电荷。其余的两个羧酸基团和羧酸盐基团与结晶水分子形成O-H⋯O氢键。大环内与N原子相连的H原子与相邻的N原子形成两个等效的氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e45/3052104/426962977ea0/e-67-0o644-fig1.jpg

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