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: 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: Felten et al., J. Am. Chem. Soc. 2022, doi:10.1021/jacs.2c10557 (Merck). A preprint exists at doi:10.26434/chemrxiv-2022-x1vmm. Chemistry: metal-free C-H carboxylation of azoles with CO2, mediated by silyl triflates, followed by one-pot amide coupling. Data to curate: (1) the ML-guided azole substrate scope; (2) the 24 x 12 parallel-synthesis library (about 288 reactions, 90% reported library success). Also covered are the low-pressure CO2-balloon variant, 13CO2 labeling and isocyanate electrophiles. First check the SI (ACS and/or ChemRxiv) for tabulated or spreadsheet results. The two-step one-pot sequence must be represented as a multi-step or sequential-addition procedure. The data format is not yet confirmed.
Known locations:
One-pot two-step telescoped process (carboxylation, then amide coupling) needs careful encoding of addition order. Library outcomes may be reported as success/failure or LCMS purity, not yields. Gas reagent (CO2, some runs at pressure) must be captured.
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.