The title compound, C(7)H(14)O(2), is a vicinal diol derived from cyclo-heptane with cis-orientated hydr-oxy groups. The mol-ecules shows no non-crystallographic symmetry. The O-C-C-O torsion angles of both mol-ecules present in the asymmetric unit [-66.4 (2) and -66.9 (2)°] are similar to those in trans-configured cyclo-hexane derivatives (including pyran-oses) as well as rac-trans-cyclo-hepta...

Cyclobutane diamines (i.e., cis- and trans-1,3-diaminocyclobutane, 6-amino-3-azaspiro[3.3]heptane, and 3,6-diaminospiro[3.3]heptane) are considered as promising sterically constrained diamine building blocks for drug discovery. An approach to the syntheses of their Boc-monoprotected derivatives has been developed aimed at the preparation of multigram amounts of the compounds. These novel synthe...

A mechanism generator code to automatically generate mechanisms for the oxidation and combustion of large hydrocarbons has been successfully modified in this work. The modification was through: (1) improvement of the existing rules such as cyclic-ether reactions and aldehyde reactions, (2) inclusion of some additional rules to the code, such as ketone reactions, hydroperoxy cyclic-ether formati...

Fully atomistic molecular dynamics simulations were performed on liquid n-pentane, n-hexane, and n-heptane to derive an atomistic model for middle-chain-length alkanes. All simulations were based on existing molecular-mechanical parameters for alkanes. The computational protocol was optimized, for example, in terms of thermo- and barostat, to reproduce properly the properties of the liquids. Th...

The title compound, [Cd(C(8)H(8)O(5))(C(3)H(4)N(2))(2)](n), was synthesized by the reaction of 7-oxabicyclo-[2.2.1]heptane-2,3-dicarboxylic anhydride, cadmium acetate and imidazole. The Cd(II) atom is seven-coordinated in a distorted penta-gonal-bipyramidal configuration by five O atoms from carboxyl-ate groups of three 7-oxabicyclo-[2.2.1]heptane-2,3-dicarboxylate ligands and two N atoms from ...

The diffusion behavior of methanol in different critical media (n-pentane, n-hexane, n-heptane and acetone) was investigated by the Monte Carlo (MC) method. From the simulation results, the diffusion constant of methanol molecule in the critical n-hexane is much larger than those in n-pentane, n-heptane and acetone. By analyzing the microscopic configurations of the critical mixtures, it is fou...

A general three-component triple cascade reaction through an iminium-enamine-iminium sequential activation initiated by a hetero-Michael addition to α,β-unsaturated aldehydes affords [3.2.0]heterobicycles in high diastereoselectivity. The rate and diastereoselectivity of the reaction depended on the (E)-4-heterocrotonate and size of the secondary amine. The enantiomers of the major diastereoiso...

The crystal structure of the title compound, C(7)H(20)N(2) (2+)·SO(4) (2-)·H(2)O, is presented, with particular focus on the packing arrangement in the crystal structure and selected hydrogen-bonding inter-actions that the compound forms. The crystal structure exhibits parallel stacking of the diammonium dication in its packing arrangement, together with inorganic-organic layering that is typic...

Pyrethrins are natural pesticides present in the oil extracted from the flowers of Chrysanthemum cinerariaefolium. They are potent ion-channel neurotoxins which have higher selective toxicity for insects compared to mammals. These phytochemicals have an exceptionally safe environmental profile and are an attractive natural alternative to organophosphate insecticides currently used in agricultur...