Crystal structure of 3-(4-hydroxy-3-methoxyphenyl)-N-phenylpropanamide, C16H17NO3

Mieriņa, Inese; Gudelis, Emilis; Stepanovs, Dmitrijs; Jure, Māra; Mishnev, Anatoly; Kolympadi, Maria; Marković, Dean

doi:10.1515/ncrs-2015-0235

Cited by 1 publication

(2 citation statements)

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“…The C7-C3-N2-C5 and C2-N2-C5-C4 dihedral angles were calculated as 1.2° and 175.9°, whereas the N2-C5-C4-C8 torsion angle was computed as 148.6°. Similarly, in the literature, the C3-N2-C5, O1-C5-N2, O1-C5-C4, C5-C4-C8, C6-C3-N2 and N2-C5-C4 bond angles in 3-(4-hydroxy-3-methoxyphenyl)-N-phenylpropanamide molecule were recorded as 126.8(2)°, 121.9(2)°, 121.7(2)°, 115.2(2)°, 117.8(2)° and 116.4(2)°, respectively (Mierina et al, 2016).…”

Section: Molecular Structure Analysismentioning

confidence: 99%

“…The C-H bond lengths for ethyl group were calculated at the intervals of 1.091-1.097 Å while calculated at the interval of 1.079-1.086 Å in phenyl ring. In the literature, the C5=O1, C3-N2, C5-N2, C4-C5, C4-C8 and CC (in phenyl ring) bond lengths in 3-(4-hydroxy-3-methoxyphenyl)-Nphenylpropanamide molecule were reported as 1.236(2), 1.420(3), 1.340(2), 1.512(3), 1.534(3) and 1.371(3)-1.390(3) Å, respectively (Mierina et al, 2016).…”

Section: Molecular Structure Analysismentioning

confidence: 99%

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Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide

Öztürk

Gökçe²,

Alpaslan³

et al. 2019

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Structural, vibrational, magnetic and electronic properties of N-phenylpropanamide were analyzed experimentally and theoretically. The molecular geometry optimization parameters, vibrational wavenumbers, proton and carbon NMR chemical shifts, frontier molecular orbitals and UV-Vis. wavelengths were computed with DFT/B3LYP method at the 6-311+G(d,p) basis set to compare the experimental data obtained from the literature. Calculated harmonic vibrational wavenumber assignments were obtained from the potential energy distribution (PED) analysis. Considering that the N-H … O intermolecular hydrogen bond interaction in crystal packing of Nphenylpropanamide may exist, molecular structure parameters and vibration frequencies of these groups in this interaction were investigated. UV-Vis. electronic absorption parameters, HOMO-LUMO analyses and molecular electrostatic potential (MEP) surface of N-phenylpropanamide were studied to explicate electronic transitions, intramolecular charge transfer and interaction sites in the molecule.

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Section: Molecular Structure Analysismentioning

confidence: 99%

Section: Molecular Structure Analysismentioning

confidence: 99%