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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; in revised form: 12 April 2006 / Accepted: 30 July 2006 / Published: 9 August 2006
Abstract: 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.
Keywords: 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.
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. International Journal of Molecular Sciences. 2006; 7(8):255-265.
Hamzaoui, Fodil; Chouaih, Abdelkader; Lagant, Philippe; Belarbi, Ouassila; Vergoten, Gérard. 2006. "A Comparative X-ray Diffraction Study and Ab Initio Calculation on RU60358, a New Pyrethroid." Int. J. Mol. Sci. 7, no. 8: 255-265.