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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
The regioselective production of alkenes from (thio)carbonates was calculated by MP2/6-31G(d) method via pyrolysis processes. Four (thio)carbonates were calculated in this paper. They are S-sec-butyl O-methyl thiocarbonate (I), O-sec-butyl S-methyl thiocarbonate (II), sec-butyl methyl thioncarbonate (III), and sec-butyl methyl dithiocarbonate (IV). Thirteen potential thermolysis routes were revealed for the pyrolysis of each substance, including nine routes to produce regioselective alkenes and four rearrangement/decompose alternatives. Among nine alkene generation routes, six-membered ring transition states via a two-step mechanism required the lowest energy, while the other routes exhibited higher energy barriers. The calculation results demonstrated an alkene distribution hierarchy of 1-butene [Formula: see text] E-butene [Formula: see text] Z-butene for substances I and II, and an order of E-butene [Formula: see text] 1-butene [Formula: see text] Z-butene for substances III and IV.
In this approach, selective and sensitive 1,4-dioxane sensor probe was developed based on facile NiO@Nd<sub>2</sub>O<sub>3</sub> nanocomposites embedded GCE for the safety management of environment and health care fields at a large scale.
Mol-ecules of the title compound, C(14)H(16)N(2)S(2), have a centre of inversion in the middle of the -CH(2)-CH(2)- bond; the (C(4)H(3)S)(CH(3))C=N-CH(2)- moiety is almost planar (r.m.s. deviation for non-H atoms 0.027 Å).
To search a new drug delivery excipient, this effort deals with the effects of cationic (hexadecyltrimethylammonium bromide, CTAB) and anionic (sodium dodecylbenzene sulfonate, SDBS) surfactants on the physicochemical properties of the anti-allergic drug (diphenhydramine hydrochloride, DPH). The tensiometric study has been done to find the nature of the interaction between drug and ionic surfactants. Numerous micellar, surface and conforming energetic parameters have been intended from this technique. Several physical models (Clint, Rubingh, Rosen, and Motomura) based on pseudo-phase approximation and regular solution theory, have been applied to compute these meaningful physical parameters. The DPH is a positively charged amphiphilic drug, while CTAB and SDBS are positively and negatively charged surfactants. It is experienced stronger attractive interaction of DPH with SDBS as compared to CTAB.