Journal of Molecular Structure

Experimental and theoretical studies of 3-benzyloxy-2-nitropyridine

W Sun, Y Cui, H Liu, H Zhao, W Zhang

Index: Sun, Wenting; Cui, Yu; Liu, Huimin; Zhao, Haitao; Zhang, Wenqin Journal of Molecular Structure, 2012 , vol. 1026, p. 133 - 139,7

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Abstract

The structure of 3-benzyloxy-2-nitropyridine has been investigated both experimentally and theoretically. The X-ray crystallography results show that the nitro group is tilted out of the pyridine ring plane by 66.4 (4)°, which is mainly attributed to the electron–electron repulsions of the lone pairs in O atom of the 3-benzyloxy moiety with O atom in nitro group. An interesting centrosymmetric π-stacking molecular pair has been found in the crystalline ...