| Full text | |
| Author(s): |
Zukerman-Schpector, Julio
;
Dias, Cassio da S.
;
Schwab, Ricardo S.
;
Jotani, Mukesh M.
;
Tiekink, Edward R. T.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS; v. 74, p. 10-pg., 2018-09-01. |
| 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 Opportunities: | 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 Opportunities: | Regular Research Grants |