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Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluoro-phen-yl)-1-(3-fluoro-4-meth-oxy-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title chalcone derivative, C16H11ClF2O2, the enone group adopts an E conformation. The dihedral angle between the benzene rings is 0.47?(9)° and an intra-molecular C-H?F hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked into a three-dimensional network by C-H?O hydrogen bonds and aromatic ?-? stacking inter-actions are also observed [centroid-centroid separation = 3.5629?(18)?Å]. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.

SUBMITTER: Hassan NH

PROVIDER: S-EPMC4908511 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluoro-phen-yl)-1-(3-fluoro-4-meth-oxy-phen-yl)prop-2-en-1-one.

Hassan Nur Hafiq Hanif NH Abdullah Amzar Ahlami AA Arshad Suhana S Khalib Nuridayanti Che NC Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Crystallographic communications 20160422 Pt 5

In the title chalcone derivative, C16H11ClF2O2, the enone group adopts an E conformation. The dihedral angle between the benzene rings is 0.47 (9)° and an intra-molecular C-H⋯F hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked into a three-dimensional network by C-H⋯O hydrogen bonds and aromatic π-π stacking inter-actions are also observed [centroid-centroid separation = 3.5629 (18) Å]. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analys ...[more]

PMID: 27308026

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