Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 70, Part 1 (February 2014)

crystal engineering

Acta Cryst. (2014). B70, 172-180    [ doi:10.1107/S2052520613030862 ]

A top-down approach to crystal engineering of a racemic [Delta]2-isoxazoline

G. M. Lombardo, A. Rescifina, U. Chiacchio, A. Bacchi and F. Punzo

Abstract: The crystal structure of racemic dimethyl (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate, C13H12N2O7, has been determined by single-crystal X-ray diffraction. By analysing the degree of growth of the morphologically important crystal faces, a ranking of the most relevant non-covalent interactions determining the crystal structure can be inferred. The morphological information is considered with an approach opposite to the conventional one: instead of searching inside the structure for the potential key interactions and using them to calculate the crystal habit, the observed crystal morphology is used to define the preferential lines of growth of the crystal, and then this information is interpreted by means of density functional theory (DFT) calculations. Comparison with the X-ray structure confirms the validity of the strategy, thus suggesting this top-down approach to be a useful tool for crystal engineering.

Keywords: crystal morphology; density functional theory; Wulff plot; periodic bond chain theory.

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[ doi:10.1107/S2052520613030862/bi5027sup3.pdf ]
Details of the morphology prediction


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