Crystal structure of (Z)-3-hydroxy-3-(4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one, C₁₅H₁₃NO₃

Abstract

CCDC no.: 1525410The asymmetric unit of the title crystal structure is shown in the gure. Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters. Source of materialTo a suspension of sodium (0.4 g; 17.40 mmol) in anhydrous toluene, was added ethyl 2-picolinate (2 g; 13.28 mmol) in toluene. Then 1-(4-methoxphenyl) ethanone (1.99 g;

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

“…Yet, the entire molecule deviates to flatness as reflected by the value of 6.8° for the dihedral angle between keto–enol and pyrazole fragments and that of 14.8° between keto–enol and naphthalene groups. The bonds lengths and angles in the molecule are comparable to those found in previous works for other similar compounds. − , …”

“…In continuation of our recent works in the field of the synthesis of novel β-keto–enol heterocyclic derivatives through efficient and simple routes and of the study of their biological activities, ,− we report in the present investigation on the synthesis and the properties of a novel series of pyrazoles with the β-keto–enol functionality as powerful moieties especially in fungal activity. To the best of our knowledge, this is the first real study aimed at developing diversified structures of keto–enol pyrazoles.…”

“…Accordingly, our previously prepared products were exclusively obtained in the -keto-enol tautomer form, governed by the resonance driving force, as confirmed by XRD. [22][23][24][25][26][27] Herein, as proved by its crystal structure determined from the X-ray diffraction study, compound 10 was also found to exist with the -keto-enol tautomer form.…”

“…The method has experienced rapid growth and many improvements over the last two decades and the number of publications associated with molecular docking studies has increased enormously. 21 In continuation of our recent works in the field of the synthesis of novel -keto-enol heterocyclic derivatives through efficient and simple routes and of the study of their biological activities, 17,[22][23][24][25][26][27][28][29][30][31] we report in the present investigation on the synthesis and the properties of a novel series of pyrazoles with the -keto-enol functionality as powerful moieties especially in fungal activity. To the best of our knowledge, this is the first real study aiming to develop diversified structures of keto-enol pyrazoles.…”

Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one

“…The two independent molecular units are almost coplanar, as shown by the angle of only 1.96(3)° measured between their mean planes (calculated with all the non-H atoms). The bonds lengths and angles measured in the two molecules are very close and in range of values found in the literature for similar compounds [34–38].

Fig.

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