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Derivatives of 1-phenyl-3-methylpyrazol-2-in-5-thione and their oxygen analogues in the crystalline phase and their tautomeric transformations in solutions and in the gas phase
Authors
Ahlbrecht H.
Chmutova G.
+6 more
Geise H.
Kataeva O.
Kurbangalieva A.
Lenstra A.
Litvinov I.
Movchan A.
Publication date
1 January 2001
Publisher
Abstract
1-Phenyl-3-methylpyrazol-2-in-5-thione, crystallised from methanol, was shown to exist in the tautomeric NH-form, stabilised by intermolecular NH···S hydrogen bonds. In solutions, however, the molecule is found predominantly as the SH-tautomer, accompanied (in low-polar solvents) by a small amount of the CH-tautomer. 1-Phenyl-3-methyl-4-benzoylpyrazol-2-in-5-thione occurs in the crystal as well as in solution in the SH-tautomeric form, stabilised by an intramolecular SH···O bridge. In dimethylsulfoxide solution indications were found for an additional SH-tautomer in a conformation lacking the intramolecular H-bridge. The structure of 1-phenyl-3-methylpyrazol-2-in-5-one was redetermined by X-ray single crystal diffraction at 120°K in order to obtain more accurate geometry and hydrogen bonding parameters. © 2001 Elsevier Science B.V. All rights reserved
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Last time updated on 07/05/2019