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Unmasking a Third Polymorph of a Benchmark Crystal‐Structure‐Prediction Compound
Author(s) -
Roy Saikat,
Matzger Adam J.
Publication year - 2009
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200903285
Subject(s) - crystal structure , crystal structure prediction , molecule , benchmark (surveying) , in silico , crystallography , chemistry , polymer , crystal (programming language) , materials science , computer science , organic chemistry , geography , cartography , biochemistry , programming language , gene
Polymorph hunting : The crystal structure of a third polymorph (form III; see picture: N blue, S yellow, O red) of 6‐amino‐2‐phenylsulfonylimino‐1,2‐dihydropyridine, a crystal‐structure‐prediction blind‐test molecule, was obtained using polymer‐induced heteronucleation. Experimental stability determination finds that the in silico predicted thermodynamically stable form (form II) is actually least stable among the three polymorphs.