Cambridge Structural Database - 2015 version is now available at Stanford

January 16, 2015
Grace Baysinger

Cambridge Structural Database - Annual GrowthEstablished in 1965, the Cambridge Structural Database (CSD) is the world’s repository for small-molecule organic and metal-organic crystal structures. Containing the results of over half-a-million x-ray and neutron diffraction analyses this unique database of accurate 3D structures has become an essential resource to scientists around the world.  

The 2015 version of the Cambridge Structural Database System has been released, providing access to over 700,000 curated structures.

The new release contains several new features but most notably Full Interaction Mapping functionality within Mercury. This tool is built on top of existing CSD interaction knowledge base technology (IsoStar) and provides a very visual and interactive means of assessing and evaluating a molecule’s preferred 3D interactions both as a discrete molecule or extended crystallographic network. It can be used to study a molecule’s pattern of interaction preferences and thus aid the search for a co-former molecule that might satisfy this geometrical pattern. You can generate interaction maps for a collection of molecules such as a surface slice from a crystal or an entire simulated particle.
 
Rings analysis extended to fused systems: Another improvement is that Mogul's assessment of ring conformations has now been extended to include fused as well as non-fused rings.  More than 96% of the entries in the CSD contain some kind of ring system and 55% of these entries contain at least one fused ring system.  
 
Enhanced web interface for viewing and downloading crystal structuresThe CSD is continually updated with new structures (>40,000 new structures each year) and with improvements to existing entries. With regular web-updates and early online access to newly published structures you can keep fully informed of the latest research.
 
There is a new public web interface for viewing and retrieving structures from the Cambridge Structural Database (CSD). This interface provides a rich user experience for viewing over 750,000 CSD entries found through our Get Structures service or linked to from within journal articles and external web sites and databases.  The service offers interactive 3D visualisation of structures with chemical interpretations generated by our expert editors, displayed using the JSmol visualiser. This 3D visualisation allows easy identification and interactive exploration of structures.
 
To access WebCSD or download the Cambridge Crystallographic Database System software, please see the Cambridge Structural Database at Stanford page.  Kudos to Mike Nack for his help in making the 2015 version of the software available.