Curate this paper into an ORD dataset

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

• Paper: High-throughput optimization of the C–H arylation of oxetanes via Ni/aldehyde photocatalysis
• Authors: Justin B. Diccianni, Bo Nan Hao, Wei Liu et al.
• Published: Org Biomol Chem, 2024-09-05
• DOI: 10.1039/D4OB01271B
• 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 500 reactions; HTE): 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

HTE optimization of oxetane C-H arylation via Ni/aldehyde photocatalysis (Org. Biomol. Chem. 2024). ORD reports the reaction data as tables in the ESI PDF, about 500 reactions. Compound SMILES are not provided and must be derived from structures and names in the paper and ESI. Photochemical conditions (light source, wavelength, intensity, vessel/plate geometry) must be captured from the experimental section. The article is not open access; the ESI is usually freely downloadable from the RSC article page, but this was not verified. Cite DOI 10.1039/D4OB01271B.

Known locations:

• https://pubs.rsc.org/en/content/articlelanding/2024/ob/d4ob01271b: Article landing page with the ESI PDF containing HTE tables (returned 403 to automated fetch) (license: Closed article; Crossref lists RSC terms of use for the AM after a 613-day embargo; SI license unknown)

Pitfalls

Photochemical HTE needs illumination metadata. Outcomes may be assay yields or LCMS/UPLC ratios; confirm the analytical method. PDF table extraction and manual SMILES generation are needed.

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.