| Texto completo | |
| Autor(es): |
Caracelli, Ignez
;
Zukerman-Schpector, Julio
;
Schvvab, Ricardo S.
;
da Silva, Everton M.
;
Jotani, Mukesh M.
;
Tiekink, Edward R. T.
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS; v. 75, p. 11-pg., 2019-08-01. |
| Resumo | |
The di-substituted acetylene residue in the title compound, C11H11NO3, is capped at either end by di-methylhydroxy and 4-nitrobenzene groups; the nitro substituent is close to co-planar with the ring to which it is attached [dihedral angle = 9.4 (3)degrees]. The most prominent feature of the molecular packing is the formation, via hydroxy-O-H center dot center dot center dot O(hydroxy) hydrogen bonds, of hexameric clusters about a site of symmetry (3) over bar. The aggregates are sustained by 12-membered {center dot center dot center dot OH}(6) synthons and have the shape of a flattened chair. The clusters are connected into a three-dimensional architecture by benzene-C-H center dot center dot center dot O(nitro) interactions, involving both nitro-O atoms. The aforementioned interactions are readily identified in the calculated Hirshfeld surface. Computational chemistry indicates there is a significant energy, primarily electrostatic in nature, associated with the hydroxy-O-H center dot center dot center dot O(hydroxy) hydrogen bonds. Dispersion forces are more important in the other identified but, weaker intermolecular contacts. (AU) | |
| Processo FAPESP: | 14/50249-8 - Green chemistry: sustainable synthetic methods employing benign solvents, safer reagents, and bio-renewable feedstock |
| Beneficiário: | Arlene Gonçalves Corrêa |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Centros de Pesquisa Aplicada |
| Processo FAPESP: | 13/06558-3 - Catálise metálica assimétrica: preparação de alcoóis quirais e seus derivados a partir de reagentes orgânicos de zinco poli-funcionalizados e aplicação de novos ligantes quirais suportados em nanopartículas magnéticas |
| Beneficiário: | Ricardo Samuel Schwab |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |