Crystal structure and Hirshfeld surface analysis of ethyl 5-phenylisoxazole-3-carboxylate

oleh: Althaf Shaik, Sivapriya Kirubakaran, Vijay Thiruvenkatam

Format: Article
Diterbitkan: International Union of Crystallography 2017-04-01

Deskripsi

The title compound, C12H11NO3, is an intermediate used in the synthesis of many drug-like molecules. The molecule is almost planar, with the phenyl ring inclined to the isoxazole ring by 0.5 (1)°. The ester moiety has an extended conformation and is almost in the same plane with respect to the isoxazole ring, as indicated by the O—C—C—N torsion angle of −172.86 (18)°. In the crystal, molecules are linked via pairs of C—H...O hydrogen bonds with the same acceptor atom, forming inversion dimers with two R21(7) ring motifs. The molecules stack in layers lying parallel to (10-3). Analysis using Hirshfeld surface generation and two-dimensional fingerprint plots explores the distribution of weak intermolecular interactions in the crystal structure.