{
  "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=126570051",
  "ord_data_issue": null,
  "title": "A “Pool and Split” Approach to the Optimization of Challenging Pd-Catalyzed C–N Cross-Coupling Reactions",
  "doi": "10.1021/acs.joc.2c00104",
  "journal": "JOC",
  "publication_date": "2022-03-10",
  "authors": [
    "James M. Fordham",
    "Philipp Kollmus",
    "Monika Cavegn",
    "Regina Schneider",
    "Marco Santagostino"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "plate_images_or_heatmaps",
  "smiles_in_source": "no",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://acs.figshare.com/articles/journal_contribution/A_Pool_and_Split_Approach_to_the_Optimization_of_Challenging_Pd-Catalyzed_C_N_Cross-Coupling_Reactions/19335825",
      "what": "SI PDF jo2c00104_si_001.pdf (23 pp): Ni and Pd pool-and-split workflows shown as Spotfire pie charts (assay yields in chart centres), group Buchwald-Hartwig data overview, spectra",
      "license": "CC BY-NC 4.0 as labelled on the ACS figshare mirror"
    },
    {
      "url": "https://doi.org/10.1021/acs.joc.2c00104",
      "what": "Article (JOC 2022) with the main pool-and-split schemes and results",
      "license": "closed (ACS)"
    }
  ],
  "notes": "This paper describes a pool-and-split screening approach (pooled Pd/Ni precatalysts, ligand pools and bases, then deconvolution) for challenging Pd-catalysed C-N couplings (JOC 2022, Boehringer Ingelheim). The data are in the SI (ACS figshare mirror, labelled CC BY-NC 4.0), but results are shown as Spotfire pie-chart images with assay yields in the centre of each chart. ORD judged this very difficult to extract, and a spreadsheet from the authors is likely needed. Pitfalls: pooled wells contain several precatalysts and ligands (LP1-LP4 pools); conditions differ between discovery and deconvolution steps; some screens are Ni rather than Pd; outcomes are assay yields.",
  "verification_caveats": "Values come from images of pie charts. Pooled catalyst/ligand mixtures need multiple components per reaction. Several screening stages (discovery, deconvolution, solvent/base optimisation) use different conditions. Structures are given by compound number and must be resolved against the paywalled main text."
}