The reach of the Cambridge Structural Database (CSD) in structural systematics has been enormous; crystal engineering, for example, has benefited from this information in enabling the design of new solid-state products with predictable architectures. This essentially brings to centre stage the area of molecular (intermolecular interaction) recognition. Tools for recognising molecular complementarity have been developed, attempting to suggest the most likely pairs of molecules that will interact, for example in designing co-crystals and molecular complexes. This presentation, however, will focus on the evolution of applications of these tools in emerging contemporary application areas in molecular solid state, notably in pharmaceutical materials. In this context, molecular complementarity approaches also encompass interactions that are not (yet) in the solid state, hence having potential application in driving choices in crystallisation science. The use of these principles in the design of crystallisation routes to desired solid forms, to identify possible additives that might influence critical aspects of the crystallisation process, will be discussed. The use of additives can have a huge influence on the final product. They can contribute to polymorph selectivity, allow access to elusive solid forms, or can be used to alter macroscopic morphology of the resulting product. Designing the optimal intermolecular interactions that will allow the correct choice of additive to influence crystallisation, without itself being incorporated in the final product, is a challenge. Structural informatics using the CSD have a critical role to play alongside other experimental and computational crystallisation and crystal growth methodologies. A number of examples of the use of additives in each of these areas will be highlighted. The broader context of this approach will also be discussed. Crystallisation processes form a critical path in the production and manufacturing of many functional chemicals, including pharmaceuticals. Major research efforts across the world are seeking to optimise pharmaceuticals manufacturing, including by continuous manufacturing methods. This requires often sophisticated integrated workflows to be developed from candidate API molecule to final formulated product. Digital design is an increasingly important element of such workflows, complementing experimental approaches, and the role of the CSD in this context will be addressed.

From structure to crystallisation and manufacturing: Journey in applications of the CSD

2019 Fall National Meeting

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