| Autor: |
Caracelli, Ignez, Zukerman-Schpector, Julio, Schwab, Ricardo S., da Silva, Everton M., Jotani, Mukesh M., Tiekink, Edward R. T. |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Aug2019, Vol. 75 Issue 8, p1232-sup-4, 11p |
| Abstrakt: |
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)°]. The most prominent feature of the molecular packing is the formation, via hydroxy-O--H···O(hydroxy) hydrogen bonds, of hexameric clusters about a site of symmetry 3. The aggregates are sustained by 12-membered {···OH}6 synthons and have the shape of a flattened chair. The clusters are connected into a three-dimensional architecture by benzene-C--H···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···O(hydroxy) hydrogen bonds. Dispersion forces are more important in the other identified but, weaker intermolecular contacts. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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