Regio- and Stereoselective Deprotonation and Functionalization of Strained 1‑Aza[n.1.0]bic

A dataset from figshare, authored by Ting Xie and last updated on April 22, 2026. It contains experimental and computational data supporting a study on the selective lithiation and functionalization of strained 1-aza[n.1.0]bicyclic compounds, specifically azabicyclo[2.1.0]pentane (ABP) and azabicyclo[3.1.0]hexane (ABH). The work expands synthetic utility and provides a blueprint for exploiting strained heterocycles.

Use Cases

• Training ML models to predict reaction outcomes based on computational chemistry data.
• Analyzing the relationship between molecular structure and lithiation regioselectivity.
• Benchmarking computational methods against experimental results for strained heterocycle reactivity.

Strengths

• Includes both experimental and computational studies, providing a multi-faceted view.
• Focuses on two specific, well-defined heterocyclic systems: ABP and ABH.
• Data is associated with a detailed, peer-reviewed-style methodology description.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small in scale at 183.4 KB, indicating limited scope.

Provenance

Source

figshare, author Ting Xie.

Collection Method

Likely contains results from laboratory experiments and computational chemistry calculations.

Time Range

Publication date is not specified; the associated study is likely recent given the 2026 update.

Freshness

Last updated 2026-04-22 19:37:07; freshness should be verified.

Geography

Organization is unknown; geographic coverage is not specified.