The crystal and molecular structure of terguride monohydrate

B. Kratochvíl, J. Ondráček, J. Novotný, M. Hušák, A. Jegorov and J. Stuchlík


The structure of terguride monohydrate (C20H28N4O · H2O) was solved by direct methods and refined anisotropically to R = 0.069 for 3040 unique observed reflections. The title compound crystallizes in space group C2 with lattice parameters a = 38.262(4), b = 7.834(3), c = 13.497(2) Å, β = 101.69(2)°, Z = 8. Two independent terguride molecules (denoted as A and B) were found in asymmetric unit, each includes tetracyclic ergoline ring system (one five-membered and three six-membered rings). The pyrrole moiety is nearly planar, the ergoline C ring has half boat conformation (in both molecules). Conformation of the ergoline D ring can be described as almost regular chair for A molecule, whereas it is considerably distorted for B molecule. The three-dimensional hydrogen bond network is built through water molecules only.

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Zeitschrift für Kristallographie – Crystalline Materials offers a place for researchers to present results of their crystallographic studies. The journal includes theoretical as well as experimental research. It publishes Original Papers, Letters and Review Articles in manifold areas of crystallography.