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(2E)-1-(2-Bromo-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

ABSTRACT: In the title compound, C(16)H(13)BrO(2), two benzene rings form a dihedral angle of 44.3?(9)°. In the crystal, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains propagating in [010]. The crystal packing also exhibits short Br?Br contacts of 3.4787?(8)?Å. A comparison of the DFT-optimized gas-phase mol-ecular geometry with that in the crystal structure revealed only small differences.

SUBMITTER: Jasinski JP 

PROVIDER: S-EPMC3006708 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature

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(2E)-1-(2-Bromo-phen-yl)-3-(4-meth-oxy-phen-yl)prop-2-en-1-one.

Jasinski Jerry P JP   Butcher Ray J RJ   Veena K K   Narayana B B   Yathirajan H S HS  

Acta crystallographica. Section E, Structure reports online 20100616 Pt 7

In the title compound, C(16)H(13)BrO(2), two benzene rings form a dihedral angle of 44.3 (9)°. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains propagating in [010]. The crystal packing also exhibits short Br⋯Br contacts of 3.4787 (8) Å. A comparison of the DFT-optimized gas-phase mol-ecular geometry with that in the crystal structure revealed only small differences. ...[more]

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