Crystal structure from packing studies: application to the triclinic structure of the cyclic hexapeptide cyclo-(gly-tyr-gly)₂

Abstract

The paper describes a novel method of finding the position and orientation of a relatively rigid molecule in the unit cell from criteria concerning allowed contact distances between atoms. On application to the crystal structure of a hexapeptide, C₂₅H₃₁N₆O₈.2H₂O, it was possible to solve the structure from this starting point, by a series of SFLS refinements with an increasingly larger number of reflexions at successive stages. The packing analysis succeeded, even though the water molecules were not included to start with.