Crystallographic Data for Gallium/Indium-Promoted Synthesis of 4-Aminoquinolines

Crystallographic Information Files (CIFs) detail the structures of 4-aminoquinolines and 4-amino-2-arylquinazolines synthesized via Lewis acid-promoted reactions. The 1.6 MB dataset, authored by Norio Sakai and last updated in May 2026, contains results from the [4 + 2] annulation of 2-aminobenzonitriles with alkynes and their dimerization. It includes compounds derived from various terminal and internal alkynes containing halogen atoms, ester moieties, and silyl groups.

Use Cases

• Validate computational models of quinoline molecular structures based on experimental crystallographic data.
• Analyze the structural diversity of synthesized compounds based on the variety of alkyne substrates mentioned.
• Train machine learning models to predict crystal structure properties from synthetic routes described in the paper.

Strengths

• Dataset size is precisely quantified at 1.6 MB.
• The chemical synthesis method is explicitly described, involving GaCl3 and InBr3 catalysts.
• The scope of applicable alkynes is detailed, including terminal and internal variants with specific functional groups.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Experimental synthesis and crystallographic analysis, as described in the associated research.

Freshness

Last updated 2026-05-28 09:03:56; freshness should be verified.