In:
Acta Crystallographica Section E Crystallographic Communications, International Union of Crystallography (IUCr), Vol. 76, No. 6 ( 2020-06-01), p. 857-861
Kurzfassung:
The two isomers 2′-(4-nitrobenzoyloxy)acetophenone (systematic name: 2-acetylphenyl 4-nitrobenzoate) ( I ) and 2′-(2-nitrobenzoyloxy)acetophenone (systematic name: 2-acetylphenyl 2-nitrobenzoate) ( II ), both C 15 H 11 NO 5 , with para and ortho 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 molecular conformations: the dihedral angle between the aromatic fragments in the molecule of I is 84.80 (4) ° , while that in the molecule of II is 6.12 (7) ° . Diffraction analysis revealed the presence of a small amount of water in the crystal of I . DFT calculations of the molecular energy demonstrate that the ortho substituent causes a higher energy for isomer II , while crystal lattice energy calculations show that the values are almost equal for two isomers.
Materialart:
Online-Ressource
ISSN:
2056-9890
DOI:
10.1107/S2056989020006295
DOI:
10.1107/S2056989020006295/dj2001sup1.cif
DOI:
10.1107/S2056989020006295/dj2001Isup2.hkl
DOI:
10.1107/S2056989020006295/dj2001IIsup3.hkl
DOI:
10.1107/S2056989020006295/dj2001Isup4.cml
DOI:
10.1107/S2056989020006295/dj2001IIsup5.cml
Sprache:
Unbekannt
Verlag:
International Union of Crystallography (IUCr)
Publikationsdatum:
2020
ZDB Id:
2843762-7
ZDB Id:
2041947-8