STRUCTURAL STUDIES ON TAUROCYAMINE - 2-[(AMINOIMINOMETHYL)-AMINO]-ETHANESULFONIC ACID

The crystal structure of taurocyamine has been determined by single-crystal diffraction methods. The compound crystallizes in the monoclinic space group Cc with a=5.418(4), b=13.403(9), c=9.533(7) Å, β=91.26(4)° and Z=4. The structure was solved by direct methods, and refined by least-squares procedures to R=0.027 (Rw=0.034). The molecule is characterized by statistical distribution of the SO3H group proton as well of the C=NH proton, suggesting the presence either of different isomers or, in some percentage, of zwitterions in the crystal. An extensive hydrogen-bond system dominates the structure in the crystal state. © 1990 Plenum Publishing Corporation.