Crystal Structure and Hirshfeld Surface Analysis of 1-(4-Chlorophenyl)-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-Pyrazole

The aim of the study is to explore the crystal structure and performe Hirshfeld surface analysis of 1-(4-chlorophenyl)-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-pyrazole. In the title compound, C23H19ClN2O, the 4-chlorophenyl, 2-methylphenyl and benzene rings are oriented with dihedral angles of 71.2...

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Veröffentlicht in:X-ray Structure Analysis Online 2021/11/10, Vol.37, pp.77-79
Hauptverfasser: AYDIN, Abdullah, AKKURT, Mehmet, TURANLI, Sumeyye, BANOGLU, Erden, OZCELIK, Nefise
Format: Artikel
Sprache:eng
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Zusammenfassung:The aim of the study is to explore the crystal structure and performe Hirshfeld surface analysis of 1-(4-chlorophenyl)-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-pyrazole. In the title compound, C23H19ClN2O, the 4-chlorophenyl, 2-methylphenyl and benzene rings are oriented with dihedral angles of 71.22(10), 31.82(9) and 59.76(9)°, respectively, with respect to the pyrazole ring. Pairs of molecules are linked by intermolecular C–H···O hydrogen contacts with R22(8) ring motifs forming sheets lying parallel to (100). Furthermore C–H···π interactions also contribute to stabilizing the molecular packing. A Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions which indicate that the most important contributions for the crystal packing are from H···H (42.5%) and H···C/C···H (35%) and H···Cl/Cl···H (12%) interactions.
ISSN:1883-3578
1883-3578
DOI:10.2116/xraystruct.37.77