Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data-Reference-Cited by-同舟云学术

Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data

Published:2024-03-01 Issue:10 Volume:128 Page:1793-1816
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Rahman Mohammed¹²,Dannatt Hugh R. W.³,Blundell Charles D.³^ORCID,Hughes Leslie P.⁴^ORCID,Blade Helen⁴^ORCID,Carson Jake⁵,Tatman Ben P.¹²,Johnston Steven T.³,Brown Steven P.¹^ORCID

Affiliation:

1. Department of Physics, University of Warwick, Coventry CV4 7AL, U.K.

2. Department of Chemistry, University of Warwick, Coventry CV4 7AL, U.K.

3. C4X Discovery, Manchester M1 3LD, U.K.

4. Oral Product Development, Pharmaceutical Technology & Development, Operations, AstraZeneca, Macclesfield SK10 2NA, U.K.

5. Mathematics Institute at Warwick, University of Warwick, Coventry CV4 7AL, U.K.

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c07732

Reference105 articles.

1. Crystal Engineering: From Molecule to Crystal

2. A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs

3. Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine

4. Reliable and practical computational description of molecular crystal polymorphs

5. Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

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