2011
DOI: 10.1107/s1600536811004909
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1-{5-[(E)-(2-Fluorophenyl)diazenyl]-2-hydroxyphenyl}ethanone

Abstract: Theere are two independent mol­ecules in the asymmetric unit of the title compound, C14H11FN2O2, each with a trans configuration with respect to the azo double bond. The dihedral angle between the aromatic rings is 17.21 (2)° in one mol­ecule and 19.06 (2)° in the other. Each of the independent mol­ecules has an intra­molecular O—H⋯O hydrogen bond. In the crystal, mol­ecules are stacked along [100].

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“…C]O. [31][32][33][34][35] C6-C5-N7-N12, N7-N12-C13-C14 and C5-N7-N12-C13 torsion angles were calculated as 178.9, À0.3, 169.6, À1.1, À178.5 and 179.1 by SCXRD and 179.1, 179, 169.6, 142.2, 175.7 and 176.2 by DFT respectively (Table 4). When we compare the Table 4 values, between the calculated and observed geometrical parameters, there were some differences.…”
Section: Natural Bond Orbital (Nbo) Analysismentioning
confidence: 99%
“…C]O. [31][32][33][34][35] C6-C5-N7-N12, N7-N12-C13-C14 and C5-N7-N12-C13 torsion angles were calculated as 178.9, À0.3, 169.6, À1.1, À178.5 and 179.1 by SCXRD and 179.1, 179, 169.6, 142.2, 175.7 and 176.2 by DFT respectively (Table 4). When we compare the Table 4 values, between the calculated and observed geometrical parameters, there were some differences.…”
Section: Natural Bond Orbital (Nbo) Analysismentioning
confidence: 99%