A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal

Wendy I. Cross; Nicholas Blagden; Roger J. Davey; Robin G. Pritchard; Marcus A. Neumann; Ronald J. Roberts; Raymond C. Rowe

doi:10.1021/cg025589n

A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal

Wendy I. Cross, Nicholas Blagden, Roger J. Davey, Robin G. Pritchard, Marcus A. Neumann, Ronald J. Roberts, Raymond C. Rowe

Research output: Contribution to journal › Article › peer-review

Abstract

This paper describes the combined application of crystal structure prediction and targeted experimental crystallization to diflunisal, a fuorinated, aromatic carboxylic acid. Graph set analysis has been used to analyze and classify the structural predictions, and crystallization solvents have been selected to promote the formation of crystals containing the most commonly predicted hydrogen-bonding motifs. Accordingly, four new crystal structures of this material were solved, two solvates and two new polymorphs. This example further highlights both the insight offered by crystal structure prediction software and the limitations of current solution crystallization strategies.

Original language	English
Pages (from-to)	151-158
Number of pages	7
Journal	Crystal Growth and Design
Volume	3
Issue number	2
DOIs	https://doi.org/10.1021/cg025589n
Publication status	Published - Mar 2003

Keywords

Hydrogen bond (intramol.; polymorph screening combining crystal structure prediction, graph set anal., and targeted crystn. expts. in case of diflunisal); Crystal structure; Crystallization; Graph theory; Hydrogen bond; Lattice energy; Molecular crystals (polymorph screening combining crystal structure prediction, graph set anal., and targeted crystn. expts. in case of diflunisal)

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10.1021/cg025589n

CCDC 194456: Experimental Crystal Structure Determination
Cross, W. I. (Contributor), Blagden, N. (Contributor), Davey, R. (Contributor), Pritchard, R. (Contributor), Neumann, M. A. (Contributor), Roberts, R. J. (Contributor) & Rowe, R. C. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2003
DOI: 10.5517/cc6jbst, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc6jbst&sid=DataCite
Dataset
CCDC 194454: Experimental Crystal Structure Determination
Cross, W. I. (Contributor), Blagden, N. (Contributor), Davey, R. (Contributor), Pritchard, R. (Contributor), Neumann, M. A. (Contributor), Roberts, R. J. (Contributor) & Rowe, R. C. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2003
DOI: 10.5517/cc6jbqr, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc6jbqr&sid=DataCite
Dataset
CCDC 194453: Experimental Crystal Structure Determination
Cross, W. I. (Contributor), Blagden, N. (Contributor), Davey, R. (Contributor), Pritchard, R. (Contributor), Neumann, M. A. (Contributor), Roberts, R. J. (Contributor) & Rowe, R. C. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2003
DOI: 10.5517/cc6jbpq, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc6jbpq&sid=DataCite
Dataset

Cite this

@article{d48b19c12a434fff9d061813bb665bcd,

title = "A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal",

abstract = "This paper describes the combined application of crystal structure prediction and targeted experimental crystallization to diflunisal, a fuorinated, aromatic carboxylic acid. Graph set analysis has been used to analyze and classify the structural predictions, and crystallization solvents have been selected to promote the formation of crystals containing the most commonly predicted hydrogen-bonding motifs. Accordingly, four new crystal structures of this material were solved, two solvates and two new polymorphs. This example further highlights both the insight offered by crystal structure prediction software and the limitations of current solution crystallization strategies.",

keywords = "Hydrogen bond (intramol.; polymorph screening combining crystal structure prediction, graph set anal., and targeted crystn. expts. in case of diflunisal); Crystal structure; Crystallization; Graph theory; Hydrogen bond; Lattice energy; Molecular crystals (polymorph screening combining crystal structure prediction, graph set anal., and targeted crystn. expts. in case of diflunisal)",

author = "Cross, {Wendy I.} and Nicholas Blagden and Davey, {Roger J.} and Pritchard, {Robin G.} and Neumann, {Marcus A.} and Roberts, {Ronald J.} and Rowe, {Raymond C.}",

year = "2003",

month = mar,

doi = "10.1021/cg025589n",

language = "English",

volume = "3",

pages = "151--158",

journal = "Crystal Growth & Design",

issn = "1528-7483",

publisher = "American Chemical Society",

number = "2",

}

A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal. / Cross, Wendy I.; Blagden, Nicholas; Davey, Roger J. et al.

In: Crystal Growth and Design, Vol. 3, No. 2, 03.2003, p. 151-158.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal

AU - Cross, Wendy I.

AU - Blagden, Nicholas

AU - Davey, Roger J.

AU - Pritchard, Robin G.

AU - Neumann, Marcus A.

AU - Roberts, Ronald J.

AU - Rowe, Raymond C.

PY - 2003/3

Y1 - 2003/3

N2 - This paper describes the combined application of crystal structure prediction and targeted experimental crystallization to diflunisal, a fuorinated, aromatic carboxylic acid. Graph set analysis has been used to analyze and classify the structural predictions, and crystallization solvents have been selected to promote the formation of crystals containing the most commonly predicted hydrogen-bonding motifs. Accordingly, four new crystal structures of this material were solved, two solvates and two new polymorphs. This example further highlights both the insight offered by crystal structure prediction software and the limitations of current solution crystallization strategies.

AB - This paper describes the combined application of crystal structure prediction and targeted experimental crystallization to diflunisal, a fuorinated, aromatic carboxylic acid. Graph set analysis has been used to analyze and classify the structural predictions, and crystallization solvents have been selected to promote the formation of crystals containing the most commonly predicted hydrogen-bonding motifs. Accordingly, four new crystal structures of this material were solved, two solvates and two new polymorphs. This example further highlights both the insight offered by crystal structure prediction software and the limitations of current solution crystallization strategies.

KW - Hydrogen bond (intramol.; polymorph screening combining crystal structure prediction, graph set anal., and targeted crystn. expts. in case of diflunisal); Crystal structure; Crystallization; Graph theory; Hydrogen bond; Lattice energy; Molecular crystals

U2 - 10.1021/cg025589n

DO - 10.1021/cg025589n

M3 - Article

VL - 3

SP - 151

EP - 158

JO - Crystal Growth & Design

JF - Crystal Growth & Design

SN - 1528-7483

IS - 2

ER -

A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal

Abstract

Keywords

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Datasets

CCDC 194456: Experimental Crystal Structure Determination

CCDC 194454: Experimental Crystal Structure Determination

CCDC 194453: Experimental Crystal Structure Determination

Cite this