Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data (the wishlist estimates about 336 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.
Org. Lett. 2019, 21, 8981-8986 (DOI 10.1021/acs.orglett.9b03380). A targeted high-throughput experimentation campaign (about 336 reactions) identified Pd/AdBippyPhos as a general catalyst for N-arylation of weakly nucleophilic sulfonamides to N,N-diaryl sulfonamides, with ligand steric parametrisation. The tabulated HTE data is in the Supporting Information. A preprint is on ChemRxiv (DOI 10.26434/chemrxiv.9108461.v2, CC BY-NC-ND 4.0), but whether it carries the same SI is unverified. The journal article is closed access. No machine-readable data file or SMILES is known. Ligands, precatalysts and substrates must be converted to SMILES or named identifiers. Pitfalls: HTE yields are probably assay yields (HPLC or UPLC against an internal standard) and must be labelled as such, and the ligand screen and the substrate scope should be kept distinct.
Known locations:
Several ligand screens plus substrate scope. Assay versus isolated yields must be distinguished. Bulky phosphine ligands (AdBippyPhos and others) need correct SMILES or named identifiers. Some wells may report only conversion or product/internal-standard ratios.
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.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.