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Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyano-phen-oxy)isophthalate.

ABSTRACT: The title compound, C₁₉H₁₇NO₅, obtained by ether bond formation between the reagents, crystallizes in the monoclinic space group P2₁/c. The compound is non-planar, subtending a dihedral angle of 82.38 (4)° between the plane of hy-droxy isophthalate-based ester and that of the benzo-nitrile moiety. The mol-ecule is bent at the ether linkage, with a C_ar-yl-O-C_ar-yl bond angle of 116.74 (11)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and other weak inter-actions forming a supra-molecular framework. A Hirshfeld surface analysis was performed to generate two-dimensional fingerprint plots, which reveal the type of inter-actions occurring in the vicinity of the mol-ecule.

SUBMITTER: Muslim M

PROVIDER: S-EPMC7273980 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of diethyl 5-(2-cyano-phen-oxy)isophthalate.

Muslim Mohd M Ali Arif A Kamaal Saima S Ahmad Musheer M Afzal Mohd M Plutenko Maksym O MO

Acta crystallographica. Section E, Crystallographic communications 20200522 Pt 6

The title compound, C19H17NO5, obtained by ether bond formation between the reagents, crystallizes in the monoclinic space group P21/c. The compound is non-planar, subtending a dihedral angle of 82.38 (4)° between the plane of hy-droxy isophthalate-based ester and that of the benzo-nitrile moiety. The mol-ecule is bent at the ether linkage, with a Car-yl-O-Car-yl bond angle of 116.74 (11)°. In the crystal, mol-ecules ...[more]

PMID: 32523761

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