Crystal structure and Hirshfeld surface analyses, crystal voids, intermolecular interaction energies and energy frameworks of 3-benzyl-1-(3-bromopropyl)-5,5-diphenylimidazolidine-2,4-dione

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Atıf İçin Kopyala

Lamssane H., Haoudi A., Kartah B. E., Mazzah A., Mague J. T., HÖKELEK T., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, ss.1118-1131, 2024 (ESCI)

• Yayın Türü: Makale / Tam Makale
• Basım Tarihi: 2024
• Doi Numarası: 10.1107/s2056989024009228
• Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI)
• Sayfa Sayıları: ss.1118-1131
• Hacettepe Üniversitesi Adresli: Evet

Özet

The title molecule, C25H23BrN2O2, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi(ring) interactions form helical chains of molecules extending along the b-axis direction that are linked by additional weak C-H center dot center dot center dot pi(ring) interactions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (51.0%), C center dot center dot center dot H/H center dot center dot center dot C (21.3%), Br center dot center dot center dot H/H center dot center dot center dot Br (12.8%) and O center dot center dot center dot H/H center dot center dot center dot O (12.4%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 angstrom(3) and 11.71%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy.