Single crystal X-ray

01 Jun
Published by pylioja

Subject 

Technical Note

We've just had a single crystal x-ray structure back for OSM-S-9 (PMY 35-1) confirming which isomer of the product we've been making.

The structure shows the acyl group on the N-phenyl nitrogen rather than on the iminothiazolidinone nitrogen. It's nice to have this cleared up.

We've previously collected x-ray structures of OSM-S-35 (ZYH 3-1), OSM-S-43 (ZYH 10-1-B) and OSM-S-54 (ZYH 22-3). ZYH 10-1-B and ZYH 22-3 both showed substitution on the iminothiazolidinone nitrogen. In the case of ZYH 10-1-B, the other isomer was also isolated and assigned by analogy as it did provide x-ray quality crystals.

This might be a good time remind everyone that the open lab notebooks that can be found on malaria.ourexperiment.org are our lab notebooks and not to be taken as publication ready procedures. They record our findings as we get them so we will update the entries with further information when we receive it.

Comments

Paul, what is the project's approach to deposite data (CIFs, spectra, etc) into public databases?

Yeah, it'll happen :) They are (or going) up on the relevant malaria.ourexperiment.org entries but we'll get them into CCDC. With regard to NMR, it's all up on the labnotebooks already as zipped bruker data directories. When we publish the first paper, it will include the JCAMP-DX for each of the NMR as well. IR and MS is a bit more annoying due to the interface on our machines. We can provide JCAMP-DX but it turns out to be more work than for the other instruments. All the compounds will hopefully end up on Chemspider through ChEMBL and then we can provide spectra to add to those entries.
Any other ideas to add to these?

cdsouthan's picture

Nice  work.  Mat, Paul and myself exchanged a few mails about the usefulness of getting the novel active structures into PubChem, particularly from the advantages of the consequent pre-computed 2D and 3D relationships. If deposited into ChEMBL (DB not NTD-only) they should eventually come through as PubChem CIDs and to ChemSpider. Also, if the published paper gets curated for ChEMBL the biological data should be captured as a BioAssay (AID) for the CIDs.