Crystal structure and electronic properties of two nimesulide derivatives: A combined X-ray powder diffraction and quantum mechanical study

…, S Ghosh, K Kankanala, VR Reddy, K Mukkanti…

Index: Bhattacharya, Abir; Ghosh, Soumen; Kankanala, Kavitha; Reddy, Vangala Ranga; Mukkanti, Khagga; Pal, Sarbani; Mukherjee, Alok K. Chemical Physics Letters, 2010 , vol. 493, # 1-3 p. 151 - 157

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Citation Number: 12

Abstract

Crystal structures of two nimesulide derivatives, C13H14O3N2S (2) and C21H16O5N2S (3), have been determined from X-ray powder diffraction data and their electronic structures were calculated at the DFT level. The optimized molecular geometries of 2 and 3 correspond closely to that obtained from the crystallographic analysis. Intermolecular hydrogen bonds and π… π stacking interactions form supramolecular assembly in both compounds. The ...