Advanced search
Start date
Betweenand
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

4-(4-Acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzonitrile: crystal structure and Hirshfeld surface analysis

Full text
Author(s):
Zukerman-Schpector, Julio [1] ; Dias, Cassio da S. [2] ; Schwab, Ricardo S. [2] ; Jotani, Mukesh M. [3] ; Tiekink, Edward R. T. [4]
Total Authors: 5
Affiliation:
[1] Univ Fed Sao Carlos, Dept Quim, Lab Cristalog Esterodinam & Modelagem Mol, BR-13565905 Sao Carlos, SP - Brazil
[2] Univ Fed Sao Carlos, Dept Quim, BR-13565905 Sao Carlos, SP - Brazil
[3] Bhavans Sheth RA Coll Sci, Dept Phys, Ahmadabad 380001, Gujarat - India
[4] Sunway Univ, Sch Sci & Technol, Res Ctr Crystalline Mat, Bandar Sunway 47500, Selangor Darul - Malaysia
Total Affiliations: 4
Document type: Journal article
Source: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS; v. 74, n. 9, p. 1195+, SEP 2018.
Web of Science Citations: 1
Abstract

The title compound, C12H10N4O, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030 angstrom) flanked by N-bound 4-cyanophenyl and C-bound acetyl groups, which make dihedral angles of 54.64 (5) and 6.8 (3)degrees with the fivemembered ring, indicating a twisted molecule. In the crystal, the threedimensional architecture is sustained by carbonyl-C=O center dot center dot center dot pi(triazoyl), cyano-C N center dot center dot center dot pi(triazoyl) (these interactions are shown to be attractive based on noncovalent interaction plots) and pi-pi stacking interactions {[}intercentroid separation = 3.9242 (9) angstrom]. An analysis of the Hirshfeld surface shows the important contributions made by H center dot center dot center dot H (35.9%) and N center dot center dot center dot H (26.2%) contacts to the overall surface, as well as notable contributions by O center dot center dot center dot H (9.9%), C center dot center dot center dot H (8.7%), C center dot center dot center dot C (7.3%) and C center dot center dot center dot N (7.2%) contacts. (AU)

FAPESP's process: 14/50249-8 - Green chemistry: sustainable synthetic methods employing benign solvents, safer reagents, and bio-renewable feedstock
Grantee:Arlene Gonçalves Corrêa
Support type: Research Grants - Research Centers in Engineering Program
FAPESP's process: 13/06558-3 - Asymmetric catalysis: preparation of chiral alcohols and their derivatives from highly functionalized organozinc reagents and application of new chiral ligands supported on magnetic nanoparticles
Grantee:Ricardo Samuel Schwab
Support type: Regular Research Grants