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Crystal structure of 2-(4-chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate.

Khan I, Ibrar A, Hameed S, White JM, Simpson J - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: Three of these are generated by two C-H⋯O inter-actions and a C-H⋯Br contact, and form chains along c and along the ab cell diagonal.In addition, two inversion-related π-π stacking inter-actions between like aryl rings again form chains of mol-ecules but in this instance along the bc diagonal.These contacts generate infinite layers of mol-ecules parallel to (011) and stack the mol-ecules along the a-axis direction.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan ; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, England.

ABSTRACT
2-(4-Chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate, C15H10BrClO3, was synthesized in a single-step reaction by condensation of 3-bromo-benzoic acid with 2-bromo-1-(4-chloro-phen-yl)ethanone in di-methyl-formamide in the presence of tri-ethyl-amine as a catalyst. The structure consists of an aryl ketone moiety linked to an aryl ester unit by a methyl-ene group. Both units are reasonably planar (r.m.s. deviations of 0.119 and 0.010 Å for the aryl ketone and aryl ester units, respectively) and are almost orthogonal, with an angle of 88.60 (3)° between them. In the crystal, mol-ecules form five separate sets of inversion dimers. Three of these are generated by two C-H⋯O inter-actions and a C-H⋯Br contact, and form chains along c and along the ab cell diagonal. In addition, two inversion-related π-π stacking inter-actions between like aryl rings again form chains of mol-ecules but in this instance along the bc diagonal. These contacts generate infinite layers of mol-ecules parallel to (011) and stack the mol-ecules along the a-axis direction.

No MeSH data available.


Related in: MedlinePlus

Fig, 1. The structure of (1) with displacement ellipsoids drawn at the 50% probability level.
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fig1: Fig, 1. The structure of (1) with displacement ellipsoids drawn at the 50% probability level.


Crystal structure of 2-(4-chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate.

Khan I, Ibrar A, Hameed S, White JM, Simpson J - Acta Crystallogr Sect E Struct Rep Online (2014)

Fig, 1. The structure of (1) with displacement ellipsoids drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257351&req=5

fig1: Fig, 1. The structure of (1) with displacement ellipsoids drawn at the 50% probability level.
Bottom Line: Three of these are generated by two C-H⋯O inter-actions and a C-H⋯Br contact, and form chains along c and along the ab cell diagonal.In addition, two inversion-related π-π stacking inter-actions between like aryl rings again form chains of mol-ecules but in this instance along the bc diagonal.These contacts generate infinite layers of mol-ecules parallel to (011) and stack the mol-ecules along the a-axis direction.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan ; School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, England.

ABSTRACT
2-(4-Chloro-phen-yl)-2-oxoethyl 3-bromo-benzoate, C15H10BrClO3, was synthesized in a single-step reaction by condensation of 3-bromo-benzoic acid with 2-bromo-1-(4-chloro-phen-yl)ethanone in di-methyl-formamide in the presence of tri-ethyl-amine as a catalyst. The structure consists of an aryl ketone moiety linked to an aryl ester unit by a methyl-ene group. Both units are reasonably planar (r.m.s. deviations of 0.119 and 0.010 Å for the aryl ketone and aryl ester units, respectively) and are almost orthogonal, with an angle of 88.60 (3)° between them. In the crystal, mol-ecules form five separate sets of inversion dimers. Three of these are generated by two C-H⋯O inter-actions and a C-H⋯Br contact, and form chains along c and along the ab cell diagonal. In addition, two inversion-related π-π stacking inter-actions between like aryl rings again form chains of mol-ecules but in this instance along the bc diagonal. These contacts generate infinite layers of mol-ecules parallel to (011) and stack the mol-ecules along the a-axis direction.

No MeSH data available.


Related in: MedlinePlus