Synthesis, crystal structure, Hirshfeld surfaces, and thermal, mechanical and dielectrical properties of cholest-5-ene

Abstract

The title compound derived from 3β-chlorocholest-5-ene has been synthesized and characterized successfully. A single crystal X-ray investigation of the compound revealed that the van der Waals interactions play a key role in the formation of the elementary structure. Hirshfeld surface analysis was used to visualize the fidelity of the crystal structure. This method permitted the identification of individual types of intermolecular contacts and their impact on crystal packing. Molecules are linked by a combination of C H• • •H and C• • •H contacts, which have clear signatures in the fingerprint plots. The absorption spectrum exhibited a strong absorption band of approximately 246 nm, and the fluorescence spectrum of the compound showed one broad peak at 367 nm. Thermal studies established that the compound undergoes no phase transition and is stable up to 200 • C. The hardness of the grown crystal increases as the load increases. The electric permittivity of cholest-5-ene decreases with increasing frequency and becomes almost constant at high frequencies.

Crystal Structure of a Cationic Bile Salt Derivative ([3β,5β,7α,12α]-3-(2-naphthyloylamino)-7,12-dihydroxycholan-24-triethylammonium iodide)

“…H being the most common one since it represents 75% of the total Hirshfeld surface area. This value is logically lower than the observed in a cholest-5-ene crystal (=98.6%), where only the C-C and C-H bonds exist [46]. The percentage of O .…”

Influence on structural, electronic and optical properties of Fe doped ZnS quantum dot: A density functional theory based study

“…To know the clear chemical bonding between different atoms and covalency effects, a classical Mulliken population analysis [69] and Hirshfeld Analysis [70] have been conducted. The bond population value of the chemical bonding between Zn and S atoms in the pure ZnS system and chemical bonding between Fe, Zn and S for Fe doped ZnS system have been tabulated into Table 3.…”

Discovery of a novel oxadiazine derivative of glucocorticoids endowed with DNA binding activities and molecular docking studies

“…It has been shown in recent studies that incorporation of heteroatoms (N/O/S) enhances the biological activities of steroid molecules [1][2][3][4][5]. It was proved by various in vivo and in vitro assays which show significant antimicrobial, anti-inflammatory, hypotensive, hypocholesterolemic and diuretic activities [6][7][8][9][10][11][12][13][14][15]. Similarly, such effects have been shown by the most commonly used systemic glucocorticoids such as hydrocortisone, prednisolone and triamcinolone.…”