1.3M Structures and Counting. Highlights From the Latest CSD Data Update
We are pleased to present the latest data update to the Cambridge Structural Database (CSD). This update of new structures from the past three months of data curation at the CCDC provides an additional 15,050 structures (15,774 new entries), bringing the total size of the CSD above 1.3 million structures.
What is in This CSD Data Update?
Each data update provides a snapshot into current research from across the crystallographic community. The new data is available for our range of search and analysis tools in the CSD software portfolio, including ConQuest, Mogul, and CSD-CrossMiner, and will help you keep up to date with insights from the latest scientific discoveries.
Just over half of the new entries (8224) in this data release are of organic compounds. This includes the extraordinary structural characterization of a nitrene molecule – such molecules would typically be expected to have extremely short lifetimes, but research reported by Beckmann et al. in Science (CSD Entry PORPOF) produced a molecule that was stable for at least 3 days when stored under argon atmosphere. The study of the structure and reactivity of such compounds may provide valuable insights into catalytic activity.
View of the nitrene molecule in CSD Entry PORPOF (additional dichloromethane solvent molecules are not shown).
By way of contrast, the update also includes a new structural determination of the stable and well-known amino acid L-alanine. This research, by Dominiak and co-workers in Acta Crystallographica Section C (CSD Entry LALNIN91) instead investigates the capabilities of electron diffraction, with a transferable aspherical atom model (TAAM) refinement of high-resolution data.
The 7,750 entries of metal-organic structures show the continued research activity in the area of metal-organic frameworks (MOFs). In the 1,519 entries added to the CSD MOF subset, work from Bo Jin et al. published in an article in Inorganic Chemistry (CSD Entry POSDIO) produces a series of energetic or EMOF materials – where robust and stable explosive materials can be produced by constructing frameworks of energetic molecules.
A new series of potential anti-cancer agents were synthesised by Yiyuan Peng et al. when investigating organotin complexes. The report in Bioorganic Chemistry (including CSD Entry DOQGAV), found inhibitory activity similar to that of the drug Cisplatin, and proposed the anticancer mechanism by studying the expression levels of different proteins in HepG2 cells when exposed to the complex.
Updates are also provided for Mogul and CSD-CrossMiner databases ensuring pharmacophore searching and assessment of molecular conformation will benefit from the latest data.
How to Get the Update
All available software or data updates can be applied by using the CCDC maintenance tool in the installation and selecting the Check for Updates option. If you have any questions our support team will be more than happy help.
Next Steps
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