Crystal structure, Hirshfeld surface analysis and DFT studies of 1-benzyl-3-[(1-benzyl-1H-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one monohydrate

Crystal structure, Hirshfeld surface analysis and DFT studies of 1-benzyl-3-[(1-benzyl-1H-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one monohydrate

In the title molecule, C24H21N5O·H2O, the dihydrobenzodiazole moiety is not quite planar, while the whole molecule adopts a U-shaped conformation in which there is a close approach of the two benzyl groups. In the crystal, chains of alternating molecules and lattice water extending along [201] are f...

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Bibliographic Details
Main Authors: Asmaa Saber, Nada Kheira Sebbar, Tuncer Hökelek, Mohamed Labd Taha, Joel T. Mague, Noureddine Hamou Ahabchane, El Mokhtar Essassi
Format: Article
Language:English
Published: International Union of Crystallography 2020-01-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
dihydrobenzodiazole
hydrogen bond
triazole
π-stacking
hirshfeld surface
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019016876

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http://scripts.iucr.org/cgi-bin/paper?S2056989019016876

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