Hydrogen-Bonding Motifs in Adducts of Allylamine with the 10 Simplest -Alcohols: Single-Crystal X-ray Diffraction Studies and Computational Analysis.

In this paper, we analyzed the homologous series of 10 allylamine adducts with -alcohols from methanol to decanol. These are the first adduct structures containing aliphatic -alcohols and an aliphatic amine as co-formers. While all of the ingredients are liquids under ambient conditions, the phases were synthesized with the use of the crystallization technique assisted by IR laser-focused radiation at atmospheric pressure.

Structures of Trichloromethyl Thiocyanate, CCl3 SCN, in Gaseous and Crystalline State.

Trichloromethyl thiocyanate, CCl3 SCN, was structurally studied in both the gas and crystal phases by means of gas electron diffraction (GED) and single-crystal X-ray diffraction (XRD), respectively. Both experimental studies and quantum chemical calculations indicate a staggered orientation of the CCl3 group relative to the SCN group. This conclusion is supported by the similarity of the C-SCN bond length to that of the anti-structure of CH2 ClSCN (Berrueta Martínez et al.

Towards Clathrates: Frozen States of Hydration of tert-Butylamine.

The dilution of tert-butylamine (tBA) with water and subsequent cooling leads to a large series of different crystalline hydrates by an in situ IR laser melting-zone procedure. The crystal structures were determined for tBA⋅n H2 O, with n=0, 1/4, 1, 7 1/4, 7 3/4, 9 3/4, 11, and 17. For the two lower hydrates (n= 1/4, 1), one- and two-dimensional hydrogen-bonded networks are formed, respectively.

Preparation, structural properties and thermal isomerization of hex-3-ene-1,5-diyne bridged [2.2]paracyclophanes.

The [2.2]paracyclophane moiety is used as a spacer to connect the ends of a hex-3-ene-1,5-diyne unit, a π-system that on thermolysis usually cycloaromatizes to a benzene ring (Bergman cyclization). For the preparation of the pseudo-geminally-bridged system 9, the diacetylene 3 was chain-extended to the diol 16, which after conversion to the pseudo-geminal dibromide 17 was ring-closed by treatment with LiHMDS/HMPA to the [2.

Ethyl acetate: X-ray, solvent and computed structures.

Ethyl acetate (ethyl ethanoate) was crystallized in situ and the crystal structure was determined. In the solid, the molecule is flat with trans conformation. The geometric details of ethyl acetate as a solvate are analyzed statistically using the Cambridge Structural Database, uncovering a high degree of hidden disorder.