Song Yang, B. Song, Yan Hong
Nov 1, 2005
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Influential Citations
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Journal
Journal of Chemical Crystallography
Abstract
Molecular and crystal structure of N-(6-methoxybenzothiazol-2-yl)-1-(4-fluorophenyl)-O,O-dipropyl-α-aminophosphonate, C21H26FN2O4PS, have been determined by single-crystal X-ray diffraction study. The title compound is tetragonal, with a = 21.35(3) Å, c = 20.16(5) Å, Z = 16, Dx = 1.308 Mg/m3, μ(MoKα) = 0.247 mm−1, and space group is I41/a. The structure was solved by direct method and refined to a final R = 0.0687 for 2370 reflections with I > 2σ(I). The compound shows a fully delocalized benzothiazole system with a sp2 hybridization of the N(2). There is a strong intermolecular hydrogen bond between P=O and NH. The crystal structure is stabilized by a strong intermolecular N–H⋅sO hydrogen bond.