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

Pöppler, A.-C.; Corlett, E.K.; Pearce, H.; Seymour, M.P.; Reid, M.; Montgomery, M.G.; Brown, S.P.

doi:10.1107/S2053229617000870

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 2
(a) A ¹H (600 MHz)–¹³C CP MAS (12.5 kHz) NMR spectrum of the DI–PM cocrystal (* denote spinning sidebands), together with (b)–(d) stick spectra corresponding to calculated (GIPAW) ¹³C chemical shifts (see Table 2

). Separate stick spectra are presented according to whether correlation peaks corresponding to (b) direct C—H bonds or (c) longer-range C⋯H proximities are observed in the ¹H–¹³C 2D spectra presented in Fig. 4

, or (d) where no experimental correlation peaks are observed. In the CP MAS experiment, a contact time of 1.4 ms was used and 1024 transients were co-added for a recycle delay of 57 s.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 73| Part 3| March 2017| Pages 149-156

https://doi.org/10.1107/S2053229617000870

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