Abstract
The title compound, C8H7NO5, is planar with an r.m.s. deviation for all non-hydrogen atoms of 0.018 Å. An intra-molecular O-H⋯O hydrogen bond involving the adjacent hy-droxy and nitro groups forms an S(6) ring motif. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by C-H⋯O hydrogen bonds, forming layers parallel to the bc plane. The layers are linked by a further C-H⋯O hydrogen bond, forming slabs, which are linked by C=O⋯π inter-actions, forming a three-dimensional supra-molecular structure. Hirshfeld surface analysis was used to investigate inter-molecular inter-actions in the solid state. The mol-ecule was also characterized spectroscopically and its thermal stability investigated by differential scanning calorimetry and by thermogravimetric analysis.
Highlights
Chemical contextThe title compound is a key starting material in the preparation of entacapone (Srikanth et al, 2012; Mantegazza et al, 2008; Chinnapillai Rajendiran et al, 2007; Deshpande et al, 2010)
The title compound, C8H7NO5, is planar with an r.m.s. deviation for all nonhydrogen atoms of 0.018 A
Molecules are linked by O—HÁ Á ÁO hydrogen bonds, forming chains propagating along the b-axis direction
Summary
The title compound is a key starting material in the preparation of entacapone (Srikanth et al, 2012; Mantegazza et al, 2008; Chinnapillai Rajendiran et al, 2007; Deshpande et al, 2010). Several synthetic routes for the synthesis of entacapone have been reported (Bartra Sanmarti et al, 2008; Harisha et al, 2015; Jasti et al, 2005; Cziaky, 2006); only a few intermediates/starting materials have been characterized crystallographically (Keng et al, 2011; Babu et al, 2009; Vladimirova et al, 2016). Rials in the solid state, and the other is to build a library of structurally related compounds of entacapone that will be utilized in a future crystallization study
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