Abstract
The title compound, C9H7NO3, crystallizes in the monoclinic (P21) space group. In the crystal, the almost planar mol-ecules display a flattened herringbone arrangement. Stacking mol-ecules are slipped in the lengthwise and widthwise directions and are linked by π-π inter-actions [d(Cg⋯Cg = 3.6640 (11) Å]. The structure is characterized by strong C-H⋯N and weak C-H⋯O hydrogen bonds, and further stabilized by C-O⋯π inter-actions.
Highlights
The title compound, C9H7NO3, crystallizes in the monoclinic (P21) space group
The structure is characterized by strong C—HÁ Á ÁN and weak C—HÁ Á ÁO hydrogen bonds, and further stabilized by C–OÁ Á Á interactions
Chemical context Benzoxazoles are common in natural products and represent an important class of key structural motifs, often incorporated as building blocks in ligands to target a variety of receptors and enzymes in medicinal chemistry studies (Demmer & Bunch, 2015; Kamal et al, 2020)
Summary
The title compound (Fig. 1) crystallizes in the monoclinic space group P21 and exhibits the expected bond lengths and angles for a benzoxazole. The N1—C1 bond, which corresponds to a double bond, is significantly shorter [1.293 (2) A ] than the other bonds (>1.36 A ) of the oxazole cycle. The molecule is almost planar [N1—C1—C2—O3 = À6.7 (2)]. The heterocyclic and carbonyl oxygen atoms O1 aand O2, respectively, are located on the same side with respect to the long axis of the molecule. Mediate, methyl-1,3-benzoxazole-2-carboxylate has led to various pharmacologically active agents with anti-allergic (Musser, Brown et al, 1984), anti-microbial (Vodela et al, 2013) and neuro-anti-inflammatory (Shang et al, 2020) activity, to name just a few
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