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Crystal packing analysis of in situ cryocrystallized 2,2,2-tri-fluoro-aceto-phenone.

ABSTRACT: Crystals of the liquid compound 2,2,2-tri-fluoro-aceto-phenone (TFAP, C8H5F3O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C-H?F, C-H?O, F?F and F?O supra-molecular contacts. The overall mol-ecular arrangement shows the formation of mol-ecular sheets parallel to the bc plane, which are in turn stacked along the a-axis direction. The weak inter-actions have been studied thoroughly, performing both a Hirshfeld surface analysis and theoretical calculations, to obtain the inter-molecular inter-action energies. A structural comparison of this compound with the previously reported substituted analogs was also carried out, showing a qualitative difference in terms of packing behaviour.

SUBMITTER: Dey D

PROVIDER: S-EPMC5947471 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature

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Crystal packing analysis of in situ cryocrystallized 2,2,2-tri-fluoro-aceto-phenone.

Dey Dhananjay D Sirohiwal Abhishek A Chopra Deepak D

Acta crystallographica. Section E, Crystallographic communications 20180417 Pt 5

Crystals of the liquid compound 2,2,2-tri-fluoro-aceto-phenone (TFAP, C8H5F3O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C-H⋯F, C-H⋯O, F⋯F and F⋯O supra-molecular contacts. The overall mol-ecular arrangement shows the formation of mol-ecular sheets parallel to the bc plane, which are in turn ...[more]

PMID: 29850076

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