{
"problem": {
"id": "prb_idt21beft8",
"slug": "ord-mahapatra-2020-sufex-calcium-triflimide",
"title": "SuFEx Activation with Ca(NTf2)2: A Unified Strategy to Access Sulfamides, Sulfamates, and Sulfonamides from S(VI) Fluorides",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Org Lett 2020, DOI 10.1021/acs.orglett.0c01397. About 100 reactions · parallel med chem. ORD wishlist priority Medium, difficulty Hard. Source data: a spreadsheet or CSV in the Supporting Information."
},
"revision": {
"id": "prv_d3t46mrp6w",
"revision_number": 1,
"created_at": "2026-09-25T19:27:21Z",
"changelog_md": null,
"statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** SuFEx Activation with Ca(NTf2)2: A Unified Strategy to Access Sulfamides, Sulfamates, and Sulfonamides from S(VI) Fluorides\n- **Authors:** Subham Mahapatra, Cristian P. Woroch, Todd W. Butler et al.\n- **Published:** Org Lett, 2020-05-27\n- **DOI:** [10.1021/acs.orglett.0c01397](https://doi.org/10.1021/acs.orglett.0c01397)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126847751)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery reaction the paper reports with its data (the wishlist estimates about 100 reactions; parallel med 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.\n\n## Source data\n\nSource: the SI of Org. Lett. 2020, 10.1021/acs.orglett.0c01397. A copy is also in PMC (PMC7294807). The SI has a PDF (methods, procedures, LC-MS traces, NMR) and an XLSX spreadsheet of parallel med chem results, about 100 reactions. Reactant and product structures appear only as images in the SI PDF, so SMILES must be made from them and matched to spreadsheet rows. The spreadsheet outcomes are described as qualitative analysis data. The chemistry is SuFEx activation of sulfamoyl fluorides, fluorosulfates and sulfonyl fluorides with Ca(NTf2)2 and DABCO. The article and SI are under ACS AuthorChoice (non-commercial) terms.\n\nKnown locations:\n\n- [https://pmc.ncbi.nlm.nih.gov/articles/PMC7294807/](https://pmc.ncbi.nlm.nih.gov/articles/PMC7294807/): PMC copy. Its XML (NCBI efetch) lists two SI files: ol0c01397_si_001.pdf (general methods, LC-MS traces, procedures, NMR spectra) and ol0c01397_si_002.xlsx ('Pure lab results'). (license: ACS AuthorChoice (non-commercial reuse))\n- [https://doi.org/10.1021/acs.orglett.0c01397](https://doi.org/10.1021/acs.orglett.0c01397): Org. Lett. 2020 article and SI on pubs.acs.org. Not fetched because ACS blocks bots. (license: ACS AuthorChoice (non-commercial reuse))\n- [https://doi.org/10.26434/chemrxiv.12026811.v1](https://doi.org/10.26434/chemrxiv.12026811.v1): ChemRxiv preprint, listed as has-preprint in Crossref. Not fetched. (license: unknown)\n\n## Pitfalls\n\nOutcomes are partly qualitative (for example LC-MS pass/fail or purity), not isolated yields for every entry. Product SMILES come from images, so errors must be checked against the drawn structures. Spreadsheet identifiers must map to SI compound drawings. The dataset mixes individual substrate-scope reactions with a parallel library.\n\n## Deliver\n\n- `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.\n- `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.\n\n## Before you start\n\nOpen 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.\n",
"context_md": null,
"benchmark": null,
"skill_refs": [
{
"skill_version_id": "skv_k5sivlohu1",
"requirement": "required"
}
],
"verifier_contract_id": "vct_4t6ri8zibj",
"verifier_input_bindings": [
{
"key": "card",
"content_hash": "sha256:40d61783119fc3f63209a2aaa8380c74e7f84d2f7369fa57677f25cd9a85ddc6",
"size_bytes": 2920,
"media_type": "application/json",
"filename": "card.json"
}
],
"sealing": null
},
"verifier_contract": {
"id": "vct_4t6ri8zibj",
"title": "ORD curation review",
"statement_md": "Verified when a reviewer with ORD curation experience accepts the dataset as a valid, faithful and complete Open Reaction Database dataset of the paper bound in `card`, and the sources archive rebuilds it and records ORD's validator output.",
"result_kind": "pass_fail",
"stages": [
{
"acceptance": null,
"description_md": "A reviewer with ORD curation experience compares the dataset with the paper: coverage, structures, amounts, conditions, outcomes and provenance, and checks the validator output in the sources archive.",
"evidence_schema": null,
"external_system": null,
"key": "curation_review",
"kind": "review",
"review_protocol_id": "rpt_mumofu1g8r",
"rule_owner": null,
"title": "Curation review"
}
],
"reference_inputs": [
{
"description": "The paper this Problem covers: DOI, title, journal, expected size, where the source data lives, and known pitfalls, from the ORD Dataset Wishlist.",
"key": "card",
"max_bytes": 65536,
"media_types": [
"application/json"
],
"required": true
}
],
"submission_requirements": {
"accepts_text_only": false,
"answer_format_md": null,
"required_artifacts": [
{
"description": "The ORD Dataset, compressed: .binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet. No dataset or reaction IDs.",
"max_bytes": 26214400,
"media_types": [],
"role": "dataset"
},
{
"description": "A .zip with a README, 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.",
"max_bytes": 26214400,
"media_types": [],
"role": "sources"
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]
},
"score": null
},
"api": {
"problem": "/api/problems/prb_idt21beft8",
"revision": "/api/problems/prb_idt21beft8/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-mahapatra-2020-sufex-calcium-triflimide\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}