1b:I[76749,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"default"] 1c:I[3486,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"default"] 1d:I[17707,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"default"] 1e:I[66528,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"default"] 1f:I[63176,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"default"] 20:I[87099,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"default"] 21:I[26200,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"Group"] 22:I[23365,["/_next/static/chunks/bf18fea59be6d5b1.js","/_next/static/chunks/1ba21a8e081e29d1.js","/_next/static/chunks/0383663887945ae7.js","/_next/static/chunks/2060b26370dc6c0a.js","/_next/static/chunks/c89b4435b8c37fcf.js","/_next/static/chunks/8ddf2550f38c2f2a.js","/_next/static/chunks/5bf36002c846d2d8.js"],"default"] 23:T4a4,The application of NMR crystallography to organic molecules is exemplified by two case studies. For the tosylate salt of the active pharmaceutical ingredient, Ritlectinib, solid-state NMR spectra are presented at a ¹H Larmor frequency of 1 GHz and a magic-angle spinning (MAS) frequency of 60 kHz. Specifically, ¹⁴N-¹H heteronuclear multiple-quantum coherence (HMQC) and ¹H-¹H double-quantum (DQ) single-quantum (SQ) correlation experiments are powerful probes of hydrogen bonding interactions. A full assignment of the ¹H, ¹³C and ¹⁴N/¹⁵N chemical shifts is achieved using also ¹H-¹³C cross polarization (CP) HETCOR spectra together with gauge-including projector augmented wave (GIPAW) DFT calculation for the geometry-optimised X-ray diffraction crystal structure that is reported here (CCDC 2352028). In addition, GIPAW calculations are presented for the ¹³C chemical shifts in the two polymorphs of cellulose for which diffraction structures are available. For both case studies, a focus is on the discrepancy between experiment and GIPAW calculation.

Jairah Lubay

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