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Crystal structure and Hirshfeld surface analysis of ethyl 5-phenyl-isoxazole-3-carboxyl-ate.

ABSTRACT: 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.

SUBMITTER: Shaik A

PROVIDER: S-EPMC5382615 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of ethyl 5-phenyl-isoxazole-3-carboxyl-ate.

Shaik Althaf A Kirubakaran Sivapriya S Thiruvenkatam Vijay V

Acta crystallographica. Section E, Crystallographic communications 20170317 Pt 4

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 ...[more]

PMID: 28435714

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