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Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography by Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta is a scholarly article available to read on EtoBox.

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This work presents the crystal structure determination of two elusive polymorphs of furazidin, an antibacterial agent, employing a combination of crystal structure prediction (CSP) calculations and an NMR crystallography approach. Two previously uncharacterized neat crystal forms, one of which has two symmetry-independent molecules (form I), whereas the other one is aZ′ = 1 polymorph (form II), crystallize inP2~1~/candP1space groups, respectively, and both are built by different conformers, displaying different intermolecular interactions. It is demonstrated that the usage of either CSP or NMR crystallography alone is insufficient to successfully elucidate the above-mentioned crystal structures, especially in the case of theZ′ = 2 polymorph. In addition, cases of serendipitous agreement in terms of^1^H or^13^C NMR data obtained for the CSP-generated crystal structures different from the ones observed in the laboratory (false-positive matches) are analyzed and described. While for the majority of analyzed crystal structures the obtained agreement with the NMR experiment is indicative of some structural features in common with the experimental structure, the mentioned serendipity obs

Author

Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta

Publisher

International Union of Crystallography; John Wiley and Sons Inc.; International Union of Crystallography (IUCr) (ISSN 2052-5192)

Published

2020

Language

EN