The two isomers 2'-(4-nitro-benzo-yloxy)aceto-phenone (systematic name: 2-acetyl-phenyl 4-nitro-benzoate) () and 2'-(2-nitro-benzo-yloxy)aceto-phenone (systematic name: 2-acetyl-phenyl 2-nitro-benzoate) (), both CHNO, with and positions of the nitro substituent have been crystallized and studied. It is evident that the variation in the position of the nitro group causes a significant difference in the mol-ecular conformations: the dihedral angle between the aromatic fragments in the mol-ecule of is 84.80 (4), while that in the mol-ecule of is 6.12 (7). Diffraction analysis revealed the presence of a small amount of water in the crystal of . DFT calculations of the mol-ecular energy demonstrate that the substituent causes a higher energy for isomer , while crystal lattice energy calculations show that the values are almost equal for two isomers.
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| http://dx.doi.org/10.1107/S2056989020006295 | DOI Listing |
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