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

The title compound, C(12)H(11)NO(3), 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...

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Detalles Bibliográficos
Autores principales: Shaik, Althaf, Kirubakaran, Sivapriya, Thiruvenkatam, Vijay
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5382615/
https://www.ncbi.nlm.nih.gov/pubmed/28435714
http://dx.doi.org/10.1107/S2056989017003127
Descripción
Sumario:The title compound, C(12)H(11)NO(3), 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 R (2) (1)(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.