Abstract
1,7-Bis[(N-benzylcarbamoyl)methyl]-1,4,7-triazaheptane-1,4,7-triacetic acid dihydrate, crystallizes in the monoclinic space group P2 1 /a, Z=4, with unit cell dimensions a=18.019, b=7.204, c=24.288A, β=99.26°, R=0.034 for 1916 unique reflections. 1,7-Bis[(N-methylcarbamoyl)methyl]-1,4,7-triazaheptane-1,4,7-triacetic acid dihydrate crystallizes in the monoclinic space group P2 1 /c, Z=4, with unit cell parameters a=17.472, b=7.110, c=17.846A, β=96.02°, R=0.043 for 4513 unique reflections. There are two intramolecular hydrogen bonds in both molecules, which give them a folded conformation. The molecules crystallyze as zwitterions with the central of the three amine nitrogen atoms protonated. An extensive hydrogen-bonding network is found for both structures
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