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(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluoro-phen-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis.

ABSTRACT: In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42?(8)° and an intra-molecular C-H?F hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are arranged into centrosymmetric dimers via pairs of C-H?F hydrogen bonds. The crystal structure also features C-H?? and ?-? inter-actions. Hirshfeld surface analysis was used to confirm the existence of inter-molecular inter-actions.

SUBMITTER: Abdullah AA

PROVIDER: S-EPMC4908534 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature

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(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluoro-phen-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis.

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

Acta crystallographica. Section E, Crystallographic communications 20160408 Pt 5

In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intra-molecular C-H⋯F hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are arranged into centrosymmetric dimers via pairs of C-H⋯F hydrogen bonds. The crystal structure also features C-H⋯π and π-π inter-actions. Hirshfeld surface analysis was used to confirm the existence of inter-molecular inter-actions. ...[more]

PMID: 27308010

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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.

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Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-phen-yl)-1-(2,5-di-chloro-thio-phen-3-yl)prop-2-en-1-one.

Project description:The mol-ecular structure of the title compound, C13H7Cl3OS, consists of a 2,5- di-chloro-thio-phene ring and a 2-chloro-phenyl ring linked via a prop-2-en-1-one spacer. The dihedral angle between the 2,5-di-chloro-thio-phene and 2-chloro-phenyl rings is 9.69?(12)°. 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 mol-ecular conformation is stabilized by two intra-molecular C-H?Cl contacts and one intra-molecular C-H?O contact, forming S(5)S(5)S(6) ring motifs. In the crystal, the mol-ecules are linked along the a-axis direction through van der Waals forces and along the b axis by face-to-face ?-stacking between the thio-phene rings and between the benzene rings of neighbouring mol-ecules, forming corrugated sheets lying parallel to the bc plane. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are Cl?H/ H?Cl (28.6%), followed by C?H/H?C (11.9%), C?C (11.1%), H?H (11.0%), Cl?Cl (8.1%), O?H/H?O (8.0%) and S?H/H?S (6.6%).

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(2E)-3-(2-Fluoro-phen-yl)-1-(4-fluoro-phen-yl)prop-2-en-1-one.

Project description:In the title compouund, C(15)H(10)F(2)O, the mol-ecule exists in an E conformation with respect to the C=C bond [1.3382 (16) Å]. The dihedral angle between the fluoro-substituted benzene rings is 6.80 (6)° and the whole mol-ecule is roughly planar (r.m.s. deviation for the non-H atoms = 0.069 Å). In the crystal, mol-ecules are linked by C-H⋯F and C-H⋯O inter-actions into sheets lying parallel to the bc plane.

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

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