Crystal structure prediction with the supramolecular synthon approach: experimental structures of 2-amino-4-ethylphenol and 3-amino-2-naphthol and comparison with prediction

Dey, Archan ; Pati, Narendra Nath ; Desiraju, Gautam R. (2006) Crystal structure prediction with the supramolecular synthon approach: experimental structures of 2-amino-4-ethylphenol and 3-amino-2-naphthol and comparison with prediction CrystEngComm, 8 (10). pp. 751-755. ISSN 1466-8033

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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2006...

Related URL: http://dx.doi.org/10.1039/B609101F

Abstract

Two earlier crystal structure predictions (CSP) of aminophenol compounds are checked against experimental structure determinations. One of the predictions classified originally as "good"is verified and is now seen to be somewhat correct. The other prediction, which was classified earlier as "unclear", is incorrect. The two experimental crystal structures are characterized by small and large synthons both of which contain O-H...N and N-H...O hydrogen bonds. The evolving nature of the CSP exercise is noted.

Item Type:Article
Source:Copyright of this article belongs to Royal Society of Chemistry.
ID Code:11112
Deposited On:09 Nov 2010 03:57
Last Modified:16 May 2016 20:37

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