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

Acta Crystallographica Section E: Crystallographic Communications

Shaik, A.²  Kirubakaran, S.²  Thiruvenkatam, V.³ 

[1] Bio-Engineering, IIT Gandhinagar, Palaj Campus, Gandhinagar, Gujarat;Department of Chemistry, IIT Gandhinagar, Gujarat;Department of Physics &

关键词: CRYSTAL STRUCTURE;    ISOXAZOLE DERIVATIVE;    DRUG INTERMEDIATE;    HIRSHFELD SURFACE;    HYDROGEN BONDING;   

DOI  :  10.1107/S2056989017003127

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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.

【 授权许可】

CC BY