Abstract
The crystal structure of Pyridine-2,6-dithio-carbomethylamide (PDTA) is described: C9H11N3S2, monoclinic, P21/c,Z=4,a=6.000 (1) Å,b=8.840 (1) Å,c=21.452 (1) Å, β=105.47 (1)o,d x=1.47 gcm−3. The structure was solved with direct methods and refined to a conventionalR-factor of 0.047. The molecule is nearly planar in the crystal. There are possibly weak intramolecular H-bonds between the two amide nitrogens and the pyridine nitrogen and intermolecular H-bonds between two amide nitrogens and one thioamide sulfur atom. The IR andRaman spectra ofPDTA and deuteratedPDTA are discussed.
Zusammenfassung
Die Kristallstruktur von Pyridin-2,6-dithiocarbomethylamid (PDTA) wurde bestimmt: C9H11N3S2, monoklin, P21/c,Z=4,a=6,000 (1) Å,b=8,840 (1) Å,c=21,452 (1) Å, β=105,47 (1)o,d x=1,47 gcm−3. Das Phasenproblem wurde mittels direkter Methoden gelöst und die Struktur bis zu einemR-Faktor vonR=0,047 verfeinert. Das Molekül ist im Kristall nahezu planar. Das Vorliegen schwacher intramolekularer Wasserstoffbrücken zwischen den beiden Thioamid-Stickstoffatomen und dem Pyridinstickstoff sowie intermolekularer Wasserstoffbrücken zwischen Thioamid-Stickstoff- und Thioamid-Schwefelatomen wird postuliert. IR- undRaman-Spektren vonPDTA und deuteriertemPDTA werden diskutiert.
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Popitsch, A., Gagliardi, E., Schurz, J. et al. Crystal structure and vibrational spectra of pyridine-2,6-dithio-carbomethylamide. Monatshefte für Chemie 112, 537–545 (1981). https://doi.org/10.1007/BF00899668
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DOI: https://doi.org/10.1007/BF00899668