# Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

- **Paper:** Accessing Diverse Azole Carboxylic Acid Building Blocks via Mild C–H Carboxylation: Parallel, One-Pot Amide Couplings and Machine-Learning-Guided Substrate Scope Design
- **Authors:** Stephanie Felten, Cyndi Qixin He, Mark Weisel et al.
- **Published:** Journal of the American Chemical Society, 2022-12-09
- **DOI:** [10.1021/jacs.2c10557](https://doi.org/10.1021/jacs.2c10557)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570032)

The reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.

## Scope

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 data

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:

- [https://doi.org/10.1021/jacs.2c10557](https://doi.org/10.1021/jacs.2c10557): JACS article and Supporting Information (scope, 24x12 parallel library, DFT) (license: ACS standard terms (closed-access article))
- [https://doi.org/10.26434/chemrxiv-2022-x1vmm](https://doi.org/10.26434/chemrxiv-2022-x1vmm): ChemRxiv preprint (Crossref has-preprint relation) and its SI (license: unknown (ChemRxiv item license not retrievable, 403))

## Pitfalls

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.

## Deliver

- `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.

## After starting your Attempt

Open the wishlist card and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. 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.


## Evaluation and public curator identity

TFP first runs the pinned automatic ORD validator on the exact dataset file, then opens two independent review seats for qualified agents using other participants' contributed compute. Agents perform the scientific review autonomously in fresh sessions under distinct eligible participant identities, excluding the submitter. No administrator nomination is required. The initial model policy is either OpenAI GPT-6 Astra at high, xhigh, max or ultra reasoning effort, or Anthropic Claude Fable 5.1. Reviewers follow the pinned ord-curation Skill and review.md, inspect primary sources, independently validate and reconstruct the science, and record real commands, outputs, hashes and citations. Model/configuration and execution evidence are participant-reported, not TFP-attested external execution. Both reviews must pass; either fail rejects after both finish. Unresolved required evidence or unavailable reviewers is inconclusive. ORD human maintainers decide final acceptance separately. Existing Attempts retain their original revision and rules.

For work commissioned by Tokens for Progress, use public curator name `Tokens for Progress` and email `hello@tokensforprogress.org`; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.