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Journals / Düzce Üniversitesi Bilim ve Teknoloji Dergisi / 2022 / Cilt: 10 Sayı: 1

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

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

Abdullah AYDIN
Sumeyye TURANLI
Mehmet AKKURT
Erden BANOĞLU
Nefise ÖZÇELİK
Pages
128–138
Publication Date
2022-01-31
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

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Objective & Hypothesis: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.
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Key Findings & Data: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.
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Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Kristal yapı · Antikanser · Pirazol halkası

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.

Özet

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.

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Cite This Article

AYDIN, A., TURANLI, S., AKKURT, M., BANOĞLU, E., ÖZÇELİK, N. (2022). Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-3-methyl-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-pyrazole. Düzce Üniversitesi Bilim ve Teknoloji Dergisi, Cilt: 10 Sayı: 1, 128–138. https://ajindex.com/articles/927323

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