4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzene-1,2-dicarbonitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzene-1,2-dicarbonitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations

In the solid state, the title compound, C18H13N5O, adopts a conformation whereby the phenyl ring and methoxy–benzene-1,2-dicarbonitrile residue (r.m.s. deviation of the 12 non-H atoms = 0.041 Å) lie to opposite sides of the central triazolyl ring, forming dihedral angles of 79.30 (13) and 64.59 (10)...

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Bibliographic Details
Main Authors: Norzianah Shamsudin, Ai Ling Tan, David J. Young, Mukesh M. Jotani, A. Otero-de-la-Roza, Edward R. T. Tiekink
Format: Article
Language:English
Published: International Union of Crystallography 2016-04-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
triazolyl
conformation
DFT
Hirshfeld surface
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989016004722

Internet

http://scripts.iucr.org/cgi-bin/paper?S2056989016004722

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