Crystal structure and Hirshfeld surface analysis of ethyl 5-phenylisoxazole-3-carboxylate
نویسندگان
چکیده
The title compound, C12H11NO3, is an inter-mediate used in the synthesis of many drug-like mol-ecules. The mol-ecule 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, mol-ecules 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 mol-ecules stack in layers lying parallel to (10-3). Analysis using Hirshfeld surface generation and two-dimensional fingerprint plots explores the distribution of weak inter-molecular inter-actions in the crystal structure.
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عنوان ژورنال:
دوره 73 شماره
صفحات -
تاریخ انتشار 2017