Racemic compound versus conglomerate: Concerning the crystal chemistry of the triazoylketone, 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl) pentan-3-one

Roger J. Davey; Ghazala Sadiq; Colin C. Seaton; Robin G. Pritchard; Gerard Coquerel; Celine Rougeot

doi:10.1039/c4ce00615a

Racemic compound versus conglomerate: Concerning the crystal chemistry of the triazoylketone, 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl) pentan-3-one

Roger J. Davey, Ghazala Sadiq, Colin C. Seaton, Robin G. Pritchard, Gerard Coquerel, Celine Rougeot

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

Abstract

The triazoylketone discussed in this paper crystallises from racemic solutions as a conglomerate. Here, we report the ternary phase diagram confirming the conglomerate behaviour of this molecule. Through computation we also explore the underlying reasons for the absence of a racemic compound in this system and the evident epitaxial crystallisation leading to crystals of almost racemic compositions but which retain the crystal structure of the pure enantiomer. This journal is © the Partner Organisations 2014.

Original language	English
Pages (from-to)	4377-4381
Number of pages	4
Journal	CrystEngComm
Volume	16
Issue number	21
DOIs	https://doi.org/10.1039/c4ce00615a
Publication status	Published - 7 Jun 2014

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10.1039/c4ce00615a

CCDC 969515: Experimental Crystal Structure Determination
Davey, R. (Contributor), Sadiq, G. (Contributor), Seaton, C. C. (Contributor), Pritchard, R. (Contributor), Coquerel, G. (Contributor) & Rougeot, C. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2014
DOI: 10.5517/cc11jvp3, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/cc11jvp3&sid=DataCite
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abstract = "The triazoylketone discussed in this paper crystallises from racemic solutions as a conglomerate. Here, we report the ternary phase diagram confirming the conglomerate behaviour of this molecule. Through computation we also explore the underlying reasons for the absence of a racemic compound in this system and the evident epitaxial crystallisation leading to crystals of almost racemic compositions but which retain the crystal structure of the pure enantiomer. This journal is {\textcopyright} the Partner Organisations 2014.",

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AU - Davey, Roger J.

AU - Sadiq, Ghazala

AU - Seaton, Colin C.

AU - Pritchard, Robin G.

AU - Coquerel, Gerard

AU - Rougeot, Celine

N1 - Times Cited: 0 0

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AB - The triazoylketone discussed in this paper crystallises from racemic solutions as a conglomerate. Here, we report the ternary phase diagram confirming the conglomerate behaviour of this molecule. Through computation we also explore the underlying reasons for the absence of a racemic compound in this system and the evident epitaxial crystallisation leading to crystals of almost racemic compositions but which retain the crystal structure of the pure enantiomer. This journal is © the Partner Organisations 2014.

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DO - 10.1039/c4ce00615a

M3 - Article

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Racemic compound versus conglomerate: Concerning the crystal chemistry of the triazoylketone, 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl) pentan-3-one

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CCDC 969515: Experimental Crystal Structure Determination

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