Raw Computational and Spectroscopic Data for Aminocyclobutane Synthesis and Annulation

Raw computational, NMR, IR, and MS data supporting a 2023 chemistry article published in Angewandte Chemie International Edition. The data was generated by researchers at École Polytechnique Fédérale de Lausanne for the study of donor-acceptor aminocyclobutane monoesters and their silylium-catalyzed annulation with indoles. Folder structures correspond to compound numbers or are self-describing, with detailed measurement conditions available in the article's supporting information.

Use Cases

• Validate computational chemistry models based on raw computational data files.
• Reproduce or compare NMR spectroscopic results for synthesized compounds.
• Analyze mass spectrometry fragmentation patterns for reaction products.
• Benchmark IR spectroscopic data for specific functional groups mentioned in the synthesis.
• Support new methodological development in (4+2) annulation reactions using the provided raw data.

Strengths

• Data is directly linked to a peer-reviewed publication in a major chemistry journal (Angew. Chem., Int. Ed.).
• Includes multiple complementary data types (computational, NMR, IR, MS) for the same compounds.
• Data organization is described, with folders corresponding to article compound numbers or self-describing names.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count and total file size are unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

École Polytechnique Fédérale de Lausanne (EPFL), author Emma G. L. Robert.

Collection Method

Experimental and computational measurements generated for a specific research publication.

Time Range

Associated with a 2023 publication.