| Yazarlar |
Nurcan Akduran
Türkiye |
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye |
|
Tuncer Hökelek
Türkiye |
| Özet |
| The title compound, C34H58O2, consists of cholesteryl and heptanoate units, in which the six-membered rings adopt chair and twisted-boat conformations while the five-membered ring adopts an envelope conformation. In the crystal, the molecules are aligned along the a-axis direction and stacked along the b-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (92.4%) and H center dot center dot center dot O/O center dot center dot center dot H (6.1%) interactions. van der Waals interactions are the dominant interactions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6-31 G(d) level are compared with the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap, and the molecular electrostatic potential (MEP) of the compound was investigated. |
| Anahtar Kelimeler |
| crystal structure, cholesteryl, cholesterol |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | ESCI dergilerinde yayımlanan tam makale |
| Dergi Adı | Acta Crystallographica Section E Crystallographic Communications |
| Dergi ISSN | 2056-9890 |
| Dergi Tarandığı Indeksler | Emerging Sources Citation Index |
| Makale Dili | İngilizce |
| Basım Tarihi | 06-2021 |
| Cilt No | 77 |
| Sayfalar | 686 / 691 |
| Doi Numarası | 10.1107/S2056989021005661 |
| Makale Linki | http://dx.doi.org/10.1107/s2056989021005661 |
| Atıf Sayıları | |
| WoS | 1 |
