2,2,6,6-Tetrabromo-3,4,4,5-tetramethoxycyclohexanone

In the title compound, C10H14Br4O5, synthesized from the methoxy Schiff base N-(pyridin-2-ylmethyl)methoxyaniline and molecular bromine, the cyclohexanone ring has a chair conformation with one of the four methoxy groups equatorially orientated with respect to the carbonyl group and the others axially orientated. The C—Br bond lengthsvary from 1.942 (4) to1.964 (4) Å. In the crystal, weak C—H...Ocarbonyl hydrogen-bonding interactions generate chains extending along the b-axis direction. Also present in the structure are two short intermolecular Br...Omethoxy interactions [3.020 (3) and 3.073 (4) Å]

Crystal structure of N1-phenyl-N4-[(quinolin-2-yl)methylidene]benzene-1,4-diamine

In the title compound, C22H17N3, the dihedral angles between the central benzene ring and the terminal phenyl ring and quinoline ring system (r.m.s. deviation = 0.027 Å) are 44.72 (7) and 9.02 (4)°, respectively, and the bond-angle sum at the amine N atom is 359.9°. In the crystal, the N—H group is not involved in hydrogen bonding and the molecules are linked by weak C—H...π interactions, generating [010] chains

N1-[(1H-Imidazol-2-yl)methylidene]-N4-phenylbenzene-1,4-diamine

The title compound, C16H14N4, is non-planar with dihedral angles between the planes of the imidazole and phenylenediamine rings of 30.66 (4)° and between the planes of the phenylenediamine and N-phenyl rings of 56.63 (7)°. In the crystal, molecules are connected by N—H...N hydrogen bonds, generating a chain extending along the b-axis direction. The crystal structure is also stabilized by C—H...π interactions between N-phenyl and imidazole rings and slipped π–π stacking interactions between imidazole rings [centroid–centroid distance = 3.516 (4) Å] giving an overall two-dimensional layered structure lying parallel to (010)

6-Hydroxyimino-5α-cholestane

The title compound, C27H47NO, is a steroid derivative composed of a saturated carbon fused-ring framework with an alkyl side chain. Ring bond lengths have normal values with an average of 1.533 (2) Å, while the cholestane side chain shows an average bond length of 1.533 (2) Å. The three cyclohexane rings adopt chair conformations or close to chair conformations while the cyclopentane ring is twisted. The cholesterol side-chain is fully extended with a gauche–trans conformation of the terminal methyl groups. There are eight chiral centres in the molecule; the absolute configuration of these sites was determined from the structure presented. There are two molecules in the asymmetric unit; in one, the alkyl chain is disordered over two sets of sites [occupancy ratios of 0.50:0.50 and 0.67:0.33]

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

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 CH⋯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

Synthesis, evaluation and docking studies on steroidal pyrazolones as anticancer and antimicrobial agents

A series of new steroidal pyrazolones have been synthesized, characterised and evaluated for their in vitro anticancer activity. They were tested against five cancer (SW480, HepG2, A549, HeLa and HL-60) cell lines. The synthesized compounds showed high selectivity and compound 4 showed the strongest inhibitory activity against human SW480 (IC50 = 11.67 mu mol L-1). In addition, the synthesized compounds were tested for their antimicrobial activity by disc diffusion assay and MIC by broth micro dilution method against Gram-positive, Gram-negative strains of bacteria as well as fungus strains and we found a correlation between the observed and predicted antimicrobial activities. Docking studies were performed to investigate the hypothetical binding mode of the target compounds. This study provided a new molecular scaffold for the further development of anticancer as well as antimicrobial agents

Design, synthesis and docking studies of novel spiroazetidinone substituted steroidal derivatives possessing potent diversified pharmacological properties

Steroidal spiroazetidinone derivatives (3, 10-12) were obtained by the multi-step reactions of ketosteroids. It involved Staudinger ketene-imine [2+2] cycloaddition reaction of steroidal iminophenylcholest-5-enes (2, 7-9). The structural assignment of the products was confirmed on the basis of IR, 1H NMR, 13C NMR, MS and analytical data. The synthesized compounds were screened for in vitro antimicrobial activity against different bacterial and fungal strains by agar diffusion method and in vitro antioxidant activity by using DPPH method. Docking studies were performed to investigate the hypothetical binding mode of the steroidal spiroazetidinones. The results suggest that steroidal bearing a core spiroazetidinone scaffold would be potent phramacological agents

Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1 H ,4 H )-dione monohydrate

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Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methylphenyl)-imino]methyl}phenol

Dege, Necmi/0000-0003-0660-4721; Aydin, Alev Sema/0000-0002-3589-6025; Mashrai, Ashraf/0000-0002-6317-154X; Faizi, Md. Serajul Haque/0000-0002-4678-9508WOS:000547498800019PubMed: 32695455In the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intramolecular O-H center dot center dot center dot N hydrogen bond is observed, forming an intramolecular S(6) ring motif. The phenol ring is inclined by 45.73 (2)degrees from the plane of the aniline ring. In the crystal, molecules are linked along the b axis by O-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H center dot center dot center dot H (56.9%) and H center dot center dot center dot C/C center dot center dot center dot H (31.2%) interactions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined molecular structure, and the HOMO-LUMO energy gap is provided. The crystal studied was refined as an inversion twin.Ondokuz Mayis UniversityOndokuz Mayis University [PYO.FEN1906.19.001]Funding for this research was provided by: Ondokuz Mayis University under project No. PYO.FEN1906.19.001