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"Int. J. Mol. Sci. 2006, 7, 131-154" is republished as "Int. J. Mol. Sci. 2006, 7, 231-254"
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Int. J. Mol. Sci. 2006, 7(8), 255-265; doi:10.3390/i7080255

A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid

Laboratoire SEA2M, Département de Chimie, Université de Mostaganem, 27000 Mostaganem, Algeria
UMR CNRS 8576 Glycobiologie Structurale et Fonctionnelle, Université des Sciences et Technologies, 59655 Villeneuve d’Ascq, France
Author to whom correspondence should be addressed.
Received: 28 February 2006 / Revised: 12 April 2006 / Accepted: 30 July 2006 / Published: 9 August 2006
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The crystal structure of RU60358, C20H21NO3, has been determined using X-raydiffraction to establish the configuration and stereochemistry of the molecule around theC15-C16 triple bond. The compound crystallises in the orthorhombic space group P212121, a= 7.7575, b = 11.3182, c = 21.3529å, V = 1874.80å3 and Z = 4. The structure has beenrefined to a final R = 0.068 for the observed structure factors with I ≥ 3σ (I). The refinedstructure was found to be significantly non planar. A comparative study, using the ab initiocalculations of the structure at B3LYP/6-31G** levels of theory, shows good geometricalagreement with the X-ray diffraction data. Standard deviations between the calculated andexperimental bond values have been shown to be 0.01 å and 0.5° for bond angles.Vibrational wavenumbers were obtained from a normal mode analysis using the ab initiocalculations. View Full-Text
Keywords: X-ray diffraction; Ab initio calculation; organic compounds; pyrethroid. X-ray diffraction; Ab initio calculation; organic compounds; pyrethroid.

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Hamzaoui, F.; Chouaih, A.; Lagant, P.; Belarbi, O.; Vergoten, G. A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid. Int. J. Mol. Sci. 2006, 7, 255-265.

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