1-(4-klorofenil)-3-metil-5-{4-[(2-metilfenil)metoksi]fenil}-1H-pirazol’ün Kristal Yapısı ve Hirshfeld Yüzey Analizi

Year 2022, , 128 - 138, 31.01.2022

Abdullah Aydın , Sumeyye Turanlı , Mehmet Akkurt , Erden Banoğlu , Nefise Özçelik

https://doi.org/10.29130/dubited.823399

Cited By: 1

Abstract

Bu çalışmanın amacı, 1-(4-klorofenil)-3-metil-5-{4-[(2-metilfenil)metoksi]fenil}-1H-pirazol bileşiğinin X-ışınları tek kristal kırınım yöntemi ile kristal yapısının ve Hirshfeld yüzey analizinin araştırılmasıdır. Kapalı formülü C24H21ClN2O olan bu bileşikte; 4-klorofenil, 2-metilfenil ve benzen halkaları, 3-metil-1H-pirazol halkasına göre sırasıyla 59.8 (2), 25.2 (2) ve 45.6 (2)°’ lik dihedral açılarıyla yönlenmektedirler. Moleküller, moleküler paketlemenin dengelenmesine katkıda bulunmak için moleküller arası C–H ··· π etkileşimleriyle bağlanmıştır. Ayrıca bileşikteki supramoleküler etkileşimleri doğrulamak ve ölçmek için Hirshfeld yüzey analizi kullanılmıştır. Elde edilen veriler, kristal paketlemede en önemli katkıların H···H (%49.8), H···C/C···H (%27.6) ve H ··· Cl/Cl· ··H (%10.4) etkileşimlerinden kaynaklandığını göstermiştir.

Keywords

Kristal yapı, Antikanser, Pirazol halkası, C-H··· π etkileşimleri, Hirshfeld yüzey analizi

Supporting Institution

TÜBİTAK

Project Number

TÜBİTAK # 215S015

Thanks

Bu çalışmanın verileri, Aksaray Üniversitesi Bilimsel ve Teknolojik Uygulama ve Araştırma Merkezi’nde bulunan Devlet Planlama Teşkilatının 2010K120480 numarası ile satın alınan Bruker SMART BREEZE CCD difraktometresinden elde edilmiştir. Ayrıca, C24H21ClN2O bileşiğinin geliştirilmesi Türkiye Bilimsel ve Teknolojik Araştırma Kurumu araştırma projesi (TÜBİTAK # 215S015) kapsamında desteklenmiştir.

Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-3-methyl-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-pyrazole

Abstract

The aim of the present work is to explore crystal structure and hirshfeld surface analysis of 1-(4-chlorophenyl)-3-methyl-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-pyrazole. In the title compound, C24H21ClN2O, the 4-chlorophenyl, 2-methylphenyl and benzene rings are oriented with dihedral angles of 59.8 (2), 25.2 (2) and 45.6 (2)°, respectively, with respect to the 3-methyl-1H-pyrazole ring. Molecules are linked by intermolecular C–H···π interactions to contribute to the stabilization of the molecular packing. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions and report that the most important contributions for the crystal packing are from H···H (49.8%) and H···C/C···H (27.6%) and H···Cl/Cl···H (10.4%) interactions.

Keywords

Crystal structure, Pyrazole ring, C-H··· π interactions, Hirshfeld surface analysis

Project Number

TÜBİTAK # 215S015

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