{
  "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=126570081",
  "ord_data_issue": null,
  "title": "Laboratory of the future: a modular flow platform with multiple integrated PAT tools for multistep reactions",
  "doi": "10.1039/C9RE00087A",
  "journal": "Reaction Chem Eng",
  "publication_date": "2019-01-01",
  "authors": [
    "Peter Sagmeister",
    "Jason D. Williams",
    "Christopher A. Hone",
    "Christian Oliver Kappe"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by-nc"
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "narrative_or_figures",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://pubs.rsc.org/en/content/articlehtml/2019/re/c9re00087a",
      "what": "Open-access article HTML (React. Chem. Eng. 2019, 4, 1571-1578): reaction scheme, feed concentrations, reactor/residence times, OFAT optimization (temperature 0-40 °C, aldehyde and LDA 1-1.2 equiv), scale-out",
      "license": "CC BY-NC 3.0 (article)"
    },
    {
      "url": "https://pubs.rsc.org/en/content/articlelanding/2019/re/c9re00087a",
      "what": "ESI PDF (2926K) listed on the landing page (e.g. Table S1 residence-time data, pump/pressure/PAT calibration figures). Direct suppdata URL returned 404 to a script.",
      "license": "unknown for SI (article is CC BY-NC 3.0)"
    }
  ],
  "notes": "Source: Sagmeister, Williams, Hone & Kappe, React. Chem. Eng. 2019, 4, 1571 (doi:10.1039/C9RE00087A). The article is open access under CC BY-NC 3.0. This does not automatically cover the SI or permit commercial reuse. Chemistry: continuous-flow deprotonation of tert-butyl propionate with LDA in THF (0.4 M substrate with biphenyl internal standard, 0.44 M LDA), reaction with 4-fluorobenzaldehyde (0.48 M), then an inline water quench to the aldol product (~1:1.2 dr). Reactor: a modular microreactor (FlowPlate) with inline IR, inline benchtop 1H NMR and online UPLC. Two reactor plates were used (0.44 mL, then 1.63 mL), with different residence times. Optimization was one-factor-at-a-time over temperature (0-40 °C), aldehyde equivalents and LDA equivalents (~17 iterations). A scale-out run gave 70% isolated yield at 4.2 g/h. No SMILES are given, but all species are simple and can be drawn from names. Some results may be available only as plots.",
  "verification_caveats": "Continuous-flow, multistep telescoped process: needs ORD flow/residence-time modeling and addition order across modules. Two reactor configurations. Outcomes are UPLC/NMR/IR-derived conversion or yield, some possibly read from plots. The diastereomeric ratio is reported only as constant. An internal standard is present in a feed. The scale-out run is a separate record with an isolated yield."
}