Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil.

ABSTRACT: A single-crystal X-ray diffraction structure of a 1:1 cocrystal of two fungicides, namely dithianon (DI) and pyrimethanil (PM), is reported [systematic name: 5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile-4,6-dimethyl-N-phenylpyrimidin-2-amine (1/1), C₁₄H₄N₂O₂S₂·C₁₂H₁₃N₂]. Following an NMR crystallography approach, experimental solid-state magic angle spinning (MAS) NMR spectra are presented together with GIPAW (gauge-including projector augmented wave) calculations of NMR chemical shieldings. Specifically, experimental ¹H and ¹³C chemical shifts are determined from two-dimensional ¹H-¹³C MAS NMR correlation spectra recorded with short and lo

SUBMITTER: Poppler AC 

PROVIDER: S-EPMC5391860 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature