2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study

• Main Authors: Caracelli, Ignez, Zukerman-Schpector, Julio, Schwab, Ricardo S, Silva, Everton M, Jotani, Mukesh M., Tiekink, Edward R. T. *
• Format: Article
• Language: English
• Published: International Union of Crystallography 2019
• Subjects: QD Chemistry
• Online Access: http://eprints.sunway.edu.my/1075/1/Tiekink%202%20Methyl%204%20%20nitrophenyl%20Acta%20E75%202019%201232.pdf; http://eprints.sunway.edu.my/1075/; http://doi.org/10.1107/S2056989019010284
• Institution: Sunway University

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 pac...