Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

• Paper: Reagent Design and Ligand Evolution for the Development of a Mild Copper-Catalyzed Hydroxylation Reaction
• Authors: Patrick S. Fier, Kevin M. Maloney
• Published: Org Lett, 2017-05-18
• DOI: 10.1021/acs.orglett.7b01403
• ORD wishlist card: open on GitHub

The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.

Scope

Every reaction the paper reports with its data (the wishlist estimates about 384 reactions): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the ord-curation Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.

Source data

Data source: the Supporting Information PDF of Org. Lett. 2017 (ACS). According to the ORD wishlist it has a data table of about 384 screening reactions for Cu-catalysed hydroxylation of aryl halides, which varied hydroxide-surrogate reagents and ligands. The article is not open access, and the SI must be downloaded manually from the ACS page. Ligands and reagents are likely drawn or coded in the SI, so they need converting to SMILES. Confirm the outcome type (assay yield, conversion or area %) before encoding.

Known locations:

• https://doi.org/10.1021/acs.orglett.7b01403: Org. Lett. 2017 article and SI PDF with the screening data table (per ORD notes); not fetched. (license: closed article (ACS); SI licence unknown)

Pitfalls

Screening table in PDF form. Reagent and ligand identities may be coded (e.g. L1-Lx) with structures only in figures. The outcome type is unverified.

Deliver

• dataset: the ORD Dataset, compressed (.binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.
• sources: a .zip with a README.md (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and validation.txt, the output of ORD's validator (ord-schema 0.8.3) on the dataset file.

Before you start

Open the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.