Conglomerate Crystallization in the Cambridge Structural Database (2020-2021)

Area of Science:

• Crystallography
• Chemical Sciences
• Materials Science

Background:

• Conglomerate crystals exhibit spontaneous resolution, a phenomenon crucial to understanding molecular chirality.
• Identifying and searching for these crystals has been challenging, limiting their study in modern chemical and crystallographic sciences.
• Despite numerous new crystal structures in the Cambridge Structural Database (CSD), none were identified as spontaneously resolving conglomerates since 2019.

Purpose of the Study:

• To identify previously unrecognized chiral conglomerate crystals within the Cambridge Structural Database (CSD).
• To address the difficulty in searching for materials with spontaneous enantioenrichment capabilities.
• To provide a curated list to facilitate research in crystallography and synthetic chemistry.

Main Methods:

• Manual inspection of crystal structures deposited in the CSD between 2020 and 2021.
• Analysis of crystallographic information files for evidence of conglomerate crystallization behavior.
• Cross-referencing and verification of identified chiral materials.

Main Results:

• Identification of 343 new chiral materials exhibiting conglomerate crystallization behavior.
• These newly identified crystals represent a significant addition to the known dataset of spontaneously resolving materials.
• The findings highlight the continued discovery of such crystals despite previous identification challenges.

Conclusions:

• The manual curation successfully identified a substantial number of new chiral conglomerate crystals.
• This work aims to support the crystallographic and synthetic communities in studying spontaneous enantioenrichment.
• Continued efforts in manual curation are essential for advancing research on chiral conglomerate materials.