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

ABSTRACT: The mol-ecular structure of the title compound, C₁₇H₁₄ClFO₃, consists of a 4-chloro-3-fluoro-phenyl ring and a 3,4-di-meth-oxy-phenyl ring linked via a prop-2-en-1-one spacer. The mol-ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The F and H atoms at the meta positions of the 4-chloro-3-fluoro-phenyl ring are disordered over two orientations, with an occupancy ratio of 0.785?(3):0.215?(3). In the crystal, mol-ecules are linked via pairs of C-H?O inter-actions with an R ² ₂(14) ring motif, forming inversion dimers. The dimers are linked into a tape structure running along [10] by a C-H?? inter-action. The inter-molecular contacts in the crystal were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H?H (25.0%), followed by C?H/H?C (20.6%), O?H/H?O (15.6%), Cl?H/H?Cl (10.7%), F?H/H?F (10.4%), F?C/C?F (7.2%) and C?C (3.0%).

SUBMITTER: Celikesir ST 

PROVIDER: S-EPMC6659344 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature