Crystal structure and spectroscopic properties of the complex of trigonelline hydrate with p-hydroxybenzoic acid

Molecular structure of hydrated complex of trigonelline with l(+)-tartaric acid

“…The chemical shifts observed for trigonelline 1 H and 13 C atoms in the spectra of the title complex are in agreement in the previous data for trigonelline hydrate and its complexes with mineral acid and p-hydroxybenzoic acid [41,42]. Experimental 1 H and 13 C chemical shifts are plotted against the calculated magnetic isotropic shielding constants, r, by the GIAO/B3LYP/6-31G(d,p) approach, for the 1:1:1 TRGÁTAÁH 2 O complex (2) (Fig.…”

Experimental Electron Density Distribution in Two Cocrystals of Betaines with p-Hydroxybenzoic Acid

“…The standard resolution, room temperature structures of 1 and 2 have been previously reported by Dega-Szafran et al [6,7]. No phase transition with the temperature change was observed, so the general features of structures at 100 K are basically the same as those of room-temperature ones.…”

“…Standard diffraction data for both structures were reported already [6,7]. It has been found that trigonelline forms a hydrate of 1:1 complex TRG•HBA, in which HBA is linked to carboxylate group of TRG by the COOH•••−OOC hydrogen bond.…”

“…A number of important non-covalent interactions are present in the discussed crystal structures. The geometrical details of hydrogen bond network were described earlier [6,7]). The high-resolution data allow for more in-depth analysis of these interactions.…”

“…In both structures the centrosymmetric cyclic motifs are formed, build of six (1) or four (2) molecular entities (Figure 9). Using graph-set description these ring systems can be described as R 6 10 (28) in 1 and R 4 8 (24) in 2.…”