| Autor: |
Tirkasheva, Sarvinoz I., Ziyadullaev, Odiljon E., Eshimbetov, Alisher G., Ibragimov, Bakhtiyar T., Ashurov, Jamshid M. |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Jul2023, Vol. 79 Issue 8, p605-609, 10p |
| Abstrakt: |
The title compound, C16H22O2, was synthesized in order to obtain its guest-free form because 'wheel-and-axle'-shaped molecules tend to crystallize from solutions as solvates or host-guest molecules. It crystallizes in the monoclinic space group P2/c with two crystallographically non-equivalent molecules, one situated on an inversion center and the other on a twofold axis. The rod-like 1,3-diyne fragments have the usual linear geometry. In the crystal, O--H ••• O bonds form eight-membered rings of the R44(8) type, linking molecules into layers. The Hirshfeld surface analysis indicates that the largest contributions are from intermolecular H--H (ca 71%) and H--C/C--H (ca 19%) contacts. The energies of the frontier molecular orbitals were determined by DFT calculations at the B3LYP/def2-TZVP level of theory. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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