The integration of solid-form informatics into solid-form selection.

Objectives: To demonstrate how the use of structural informatics during drug development assists with the assessment of the risk of polymorphism and the selection of a commercial solid form.

Methods: The application of structural chemistry knowledge derived from the hundreds of thousands of crystal structures contained in the Cambridge Structural Database to drug candidates is described. Examples given show the comparison of intermolecular geometries to database-derived statistics, the use of Full Interaction Maps to assess polymorph stability and the calculation of hydrogen bond propensities to provide assurance of a stable solid form.

Isolation and characterisation of transition and main group metal complexes supported by hydrogen-bonded zwitterionic polyphenolic ligands.

Reaction of Zr(O(i)Pr)4 or Sn[N(SiMe3)2]2 with the tris-phenol amine ligand H3L(Me/Me) results in the formation of zirconium or tin complexes containing the new C3-symmetric zwitterionic ammonium-trisphenolate ligand HL2-, while increasing the steric bulk of the ligand results in the isolation of a zirconium complex containing the known trianionic ligand L3-.