《Single crystal X-ray structure for the disordered two independent molecules of novel isoflavone: synthesis, hirshfeld surface analysis, inhibition and docking studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one》 was published in Crystals in 2020. These research results belong to Shin, Soon Young; Lee, Young Han; Lim, Yoongho; Lee, Ha Jin; Lee, Ji Hye; Yoo, Miri; Ahn, Seunghyun; Koh, Dongsoo. Formula: C5H13NO2 The article mentions the following:
The structure of the isoflavone compound, I was elucidated by 2D-NMR spectra, mass spectrum and single crystal X-ray crystallog. Compound I was crystallized in the monoclinic space group P21/c with the cell parameters; a = 12.0654(5) Å, b = 11.0666(5) Å, c = 23.9550(11) Å, β = 101.3757(16)°, V = 3135.7(2) Å3, and Z = 8. The asym. unit of compound I consists of two independent mols. 5I and 5II. Both mols. exhibit the disorder of each methylene group present in their 1,4-dioxane rings with relative occupancies of 0.599(10) (5I) and 0.812(9) (5II) for the major component A, and 0.401(10) (5I) and 0.188(9) (5II) for the minor component B, resp. Each independent mol. revealed remarkable discrepancies in bond lengths, bond angles and dihedral angles in the disordered regions of 1,4-dioxane rings. The common feature of the mols. 5I and 5II were a chromone ring and a benzodioxin ring, which are more tilted towards each other in 5I than in 5II. An addnl. difference between the mols. was seen in the relative disposition of two methoxy substituents. In the crystal, the mol. 5II forms inversion dimers which were linked into chains along an a-axis direction by intermol. C-H···O interactions. Addnl. C-H···O hydrogen bonds connected the mols. 5I and 5II each other to form a three-dimensional network. Hirshfeld surface anal. evaluated the relative intermol. interactions which contribute to each crystal structure 5I and 5II. Western blot anal. demonstrated that compound 5 inhibited the TNFα-induced phosphorylation of IKKα/β, resulting in attenuating further downstream NF-κB signaling. A mol. docking study predicted the possible binding of compound I to the active site of IKKβ. Compound I showed an inhibitory effect on the clonogenicity of HCT116 human colon cancer cells. These results suggest that compound I was used as a platform for the development of an anti-cancer agent targeting IKKα/β. In the experimental materials used by the author, we found N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5Formula: C5H13NO2)
N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. Amine, any member of a family of nitrogen-containing organic compounds that is derived, either in principle or in practice, from ammonia (NH3). Naturally occurring amines include the alkaloids, which are present in certain plants; the catecholamine neurotransmitters (i.e., dopamine, epinephrine, and norepinephrine); and a local chemical mediator, histamine, that occurs in most animal tissues.Formula: C5H13NO2
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem