2. The crystal structure of racemic di-Me (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate, C13H12N2O7, has been detd. by single-crystal X-ray diffraction. By analyzing the degree of growth of the morphol. important crystal faces, a ranking of the most relevant non-covalent interactions detg. the crystal structure can be inferred. The morphol. 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 calc. the crystal habit, the obsd. crystal morphol. is used to define the preferential lines of growth of the crystal, and then this information is interpreted by means of d. functional theory (DFT) calcns. 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.

A top-down approach to crystal engineering of a racemic Δ2-isoxazoline

LOMBARDO, Giuseppe Marcello;RESCIFINA, Antonio;CHIACCHIO, Ugo;PUNZO, FRANCESCO
2014-01-01

Abstract

2. The crystal structure of racemic di-Me (4RS,5RS)-3-(4-nitrophenyl)-4,5-dihydroisoxazole-4,5-dicarboxylate, C13H12N2O7, has been detd. by single-crystal X-ray diffraction. By analyzing the degree of growth of the morphol. important crystal faces, a ranking of the most relevant non-covalent interactions detg. the crystal structure can be inferred. The morphol. 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 calc. the crystal habit, the obsd. crystal morphol. is used to define the preferential lines of growth of the crystal, and then this information is interpreted by means of d. functional theory (DFT) calcns. 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.
2014
DFT Calculations; X-ray structure; 1,3-dipolar cyloaddition
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11769/16065
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