Sorbic Acid Cocrystal

The results of the molecular descriptor analysis listed in Table 2.4 indicate that AMG517 and sorbic acid do indeed have a molecular complementarity that would promote cocrystal formation. H-bond propensity values calculated for the AMG 517 

TABLE 2.4 Molecular Complementarity Descriptors for AMG 517 and Sorbic Acid 

ML Axis Ratio S Axis SL Axis (/A) Ratio Moment (Debye) Nitrogen and Oxygen 

TABLE 2.5 Hydrogen-Bond Propensities for the AMG 517 Sorbic Acid (SA) System  

The observed donor-acceptor pairings for hydrogen bonding are highlighted in bold (see Fig. 2.6 for atomic numbering scheme). 

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To generate the molecular complementarity descriptors, the representative conformation of AMG 517 was selected by using the CSD Mogul library [20]. A sufficiently feasible conformation was obtained as can be seen in an overlay of the Mogul-derived and actual AMG 517 conformations from the cocrystal structure (Figure 2.8). Sorbic acid is a relatively rigid molecule and so its conformation was selected from the crystal structure of free sorbic acid (LEZHUT [45]). 

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