Crystallographic Data for Chiral Homoallylic Alcohols from α‑Allylation

A figshare dataset by Rajasekar Marimuthu, last updated in April 2026, presents crystallographic information for synthetic compounds. The data supports a published method for generating chelated ε-N-Ts-amidoallylindiums from chiral allylic alcohols, which undergo stereocontrolled α-allylation of aldehydes. The 597.1 KB file contains structural data for the resulting homoallylic alcohols and derivatives.

Use Cases

• Training ML models for predicting stereochemical outcomes based on reaction conditions and substrate classes mentioned in the description.
• Validating computational chemistry simulations of transition states or molecular geometries for chelated intermediates.
• Benchmarking algorithms for crystal structure prediction against experimentally determined CIF data.
• Analyzing structure-property relationships for (3Z)- or (3E)-configured homoallylic alcohols.

Strengths

• Data is directly linked to a published synthetic method with systematic evaluation of substrate classes and leaving groups.
• File format is CIF, a standard for crystallographic information, ensuring structured atomic coordinate data.
• Dataset is licensed under CC-BY-NC-4.0, permitting non-commercial reuse with attribution.

Limitations

• Row count and column-level documentation are unknown, limiting suitability assessment without manual inspection.
• The dataset's 597.1 KB size indicates a very limited scope, likely containing data for only a small number of compounds.
• Description metadata is limited; actual data quality and completeness require manual inspection after download.

Provenance

Source

figshare, author Rajasekar Marimuthu.

Collection Method

Likely generated from X-ray crystallography experiments on synthesized compounds.

Time Range

Publication date suggests data generation circa 2026.

Freshness

Last updated 2026-04-22 23:44:30; freshness should be verified.

Geography

Geographic origin of the research is unknown.