Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di­hydro-1,3,4-thia­diazol-2-yl­idene)-4-methyl­benzene­sulfonamide using DFT-D calculations and 13C solid-state NMR

Li, X.; Bond, A.D.; Johansson, K.E.; Van de Streek, J.

doi:10.1107/S2053229614015356

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 4
Overlay of experimental structure (red) and optimized structure (blue) at 520 eV with the unit-cell dimensions free. The larger distortion for (I)

can be seen clearly.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 70| Part 8| July 2014| Pages 784-789

doi:10.1107/S2053229614015356

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