March 2022 CSD data update

We are pleased to announce the March 2022 data update of the Cambridge Structural Database (CSD) is now available! This data update brings you 18,119 new organic and metal-organic experimentally determined structures (19,425 new entries) and increases the total size of the CSD to over 1,156,000 structures (1,181,000 entries).

What is in the March 2022 CSD data update?

Each of the 18,119 new structures adds to the wealth of insights we can learn from the data, and collectively they help to expand our knowledge of chemistry. There is a lot of exciting new structural chemistry available to explore; we’ve selected a few examples to show the range of structures added.

Our first example is from the group of over 500 entries in this latest update which include bioactivity information. CSD entries TAVZID and TAVZID01 are two polymorphs of the well-known psychoactive compound psilocybin. The structures, reported by Kaduk et al provide evidence to show that three forms of psilocybin can account for all previously-collected structural data on this compound.

 

CSD entry TAVZID 

 

As with every data update provided to your desktop CSD software portfolio, the March 2022 update includes regenerated CSD subsets containing the latest data. However, you’ll also find that this update contains three new subsets as an additional feature in your CSD software portfolio. As previously described in a Chemical Science publication, the existing ‘Non-disordered MOF subset’ has been classified into subgroups based on the dimensionality of the framework.

An example from these new subsets from the March 2022 update is CSD entry MAMWIK, a two-dimensional framework containing iron and silver with two-step spin crossover behaviour published by Gural’skiy and co-workers in Inorganic Chemistry.

 

View of CSD entry MAMWIK showing the 2D-framework

  

The update also contains 29 new entries from CSD Hero Arnold L. Rheingold, who is currently the most prolific contributor to the CSD in our 2022 CSD Author Statistics. The cyclic di-iodonium di-triflate salt, described in Chemical Communications was synthesised from a sterically crowded 1,4-diiodobenzene precursor. The full range of 2022 CSD statistics, including authors with more than 500 CSD entries, are available from the Documentation and Resources section of the website as the ‘CSD Statistics’ resource type.

 

CSD Entry WANBEW

  

How to install the CSD data update

The CSD software suites have a built-in auto-update mechanism that makes updating the data and software easy and will also notify you if an update is available. To use this auto-update mechanism you need to have already installed the 2021.3 version of our software. More information on the auto-update mechanism is available on our support section here.

You can also update via the "Data & Software Updates" section of our downloads page here, to install the update manually.

If you have problems installing the update, see our FAQ for more details and other options.