Refinement of hydrogen atomic position in a hydrogen bond using a combination of solid-state NMR and computation

DFT computations of the proton chemical shift for the intermolecular hydrogen bond in the white form of methylnitroacetanilide, together with the experimental value obtained by high-speed magic-angle spinning NMR, enable the N–H distance to be determined as 1.03 (plus-minus) 0.02 (angstrom).