{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126569968",
  "ord_data_issue": null,
  "title": "Merging Directed C–H Activations with High-Throughput Experimentation: Development of Iridium-Catalyzed C–H Aminations Applicable to Late-Stage Functionalization",
  "doi": "10.1021/jacsau.2c00039",
  "journal": "JACS Au",
  "publication_date": "2022-04-13",
  "authors": [
    "Erik Weis",
    "Maria C. Johansson",
    "Maria C. Johansson",
    "Pernilla Korsgren",
    "Belén Martín‐Matute",
    "Magnus J. Johansson",
    "Magnus J. Johansson"
  ],
  "article_open_access": {
    "status": "gold",
    "license": "cc-by"
  },
  "dataset_size_estimate": 300,
  "experiment_type": "HTE",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://www.ebi.ac.uk/europepmc/webservices/rest/PMC9088304/fullTextXML",
      "what": "Full text (PMC9088304) under CC BY 4.0; states that the complete list of conversions, including unproductive substrates, is in the SI",
      "license": "CC-BY-4.0 (article)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9088304/",
      "what": "SI PDF au2c00039_si_001.pdf (about 17 MB per PMC metadata; not downloaded) with plate screens and conversion tables",
      "license": "Distributed with the CC BY 4.0 article; SI license not separately stated"
    },
    {
      "url": "https://doi.org/10.26434/chemrxiv-2021-vp0kl",
      "what": "ChemRxiv preprint (site blocked automated access)",
      "license": "unknown"
    }
  ],
  "notes": "Ir-catalysed directed C-H amination HTE from Weis et al., JACS Au 2022 (doi:10.1021/jacsau.2c00039), an open-access CC BY 4.0 article also in PMC (PMC9088304). About 300 reactions run as single 96-well plate screens: initial condition optimisation, then a directing-group informer library of 48 substrates tested in DCE, CPME, EtOAc and NMP with [Cp*Ir(H2O)3]SO4, then late-stage functionalisation examples. Conversions, including for unproductive substrates, are reported in the Supporting Information PDF (about 17 MB). Structures are drawn, not given as SMILES, so each substrate, product and directing group must be converted to SMILES and checked. Outcomes are mostly LC conversions, with isolated yields for selected products. The ORD Dataset must cite the paper DOI.",
  "verification_caveats": "Mix of screening conversions (LC area-based) and isolated yields. Structures must be transcribed from images. Plate layouts are spread across many single-plate figures. Regioisomer outcomes are reported for some substrates."
}