A Case of Unusual Cocrystal Polymorphs of Caffeine and Phenylboronic Acid: Cambridge Structural Database Tools in Action

A Case of Unusual Cocrystal Polymorphs of Caffeine and Phenylboronic Acid: Cambridge Structural Database Tools in Action

Caffeine shares many qualities with drugs and biomolecules and is an ideal model to explore the effectiveness of available crystal structure analysis tools for cocrystal structure comparison and design. Two new cocrystal structures of caffeine and phenylboronic acid are reported; these arrangements...

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Veröffentlicht in:Crystal growth & design 2024-06, Vol.24 (12), p.5159-5170
Hauptverfasser: Kopczyńska, Karolina, Kingsbury, Christopher J., Pidcock, Elna, Moldovan, Alexandru A., Madura, Izabela D.
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container_end_page 5170
container_issue 12
container_start_page 5159
container_title Crystal growth & design
container_volume 24
creator Kopczyńska, Karolina
Kingsbury, Christopher J.
Pidcock, Elna
Moldovan, Alexandru A.
Madura, Izabela D.
description Caffeine shares many qualities with drugs and biomolecules and is an ideal model to explore the effectiveness of available crystal structure analysis tools for cocrystal structure comparison and design. Two new cocrystal structures of caffeine and phenylboronic acid are reported; these arrangements are compared with each other and the broader crystallographic literature for hydrogen bonding, aromatic interactions, and predicted and measured crystal morphology.
doi_str_mv 10.1021/acs.cgd.4c00378
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title A Case of Unusual Cocrystal Polymorphs of Caffeine and Phenylboronic Acid: Cambridge Structural Database Tools in Action
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