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 (HTE photo and electro chem): 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.
ACS Med. Chem. Lett. 2023, 14, 666-671 (DOI 10.1021/acsmedchemlett.2c00542). High-throughput photochemical (Luminox photoreactor) and electrochemical (HT e-Chem reactor) Ni-catalysed sp2-sp3 cross-electrophile coupling (XEC) of a tedizolid aryl bromide core with alkyl bromides. The paper has optimisation screens of ligands, bases, light intensity and voltage (Figures 2-3). Seventy-two cluster-representative alkyl bromides were run under both optimised protocols (Figure 5 compares their conversions). Products with more than 15% conversion are drawn in Figure 6 with LCAP conversions at 254 nm, and isolated yields from parallel micropurification are in the SI. The SI also lists the unreactive or impure alkyl bromides. Free full text is available in PMC (PMC10184308) under ACS copyright. The SI PDF is linked from PMC and ACS. No machine-readable data or SMILES: alkyl bromide structures must be transcribed from figures and the SI. Pitfalls: LCAP conversions (UV 254 nm area %) are not yields; some isolated products are diastereomer mixtures; and unsuccessful reactions may have only qualitative outcomes (below 15% or not detected).
Known locations:
The main outcome is LCAP conversion (UV area %), with separate isolated yields for a subset, and both must be labelled correctly. Failed reactions may carry only a qualitative outcome. Photochemical and electrochemical setups need specific ORD conditions (illumination wavelength and power; electrochemistry electrodes, voltage or current). Conversions in the Figure 5 comparison plot may be readable only approximately. Some products are diastereomer mixtures.
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.