The crystal structure of the title compound, C(12)H(21)NO, has been investigated to establish the absolute stereochemistry at position 1. The absolute stereochemistry at the quaternary centre at position 6 is established to be R using an asymmetric Birch reductive alkyl-ation reaction for which the stereochemical outcome is known. The crystal structure indicates the presence of two conformers o...

In the crystal of compound (I), C14H11ClOS, mol-ecules are linked by C-H⋯O hydrogen bonds to form simple C(5) chains. Compound (II), C26H22O, crystallizes with Z' = 2 in space group P-1; one of the mol-ecules is fully ordered but the other is disordered over two sets of atomic sites having occupancies 0.644 (3) and 0.356 (3). The two disordered components differ from one another in the orientat...

In this article we propose an improved statistical approach for the estimation of mole fraction each conformer in a given conformational equilibrium from measured averaged 13C NMR chemical shifts. As compound has different number conformers, iterative process fitting (backfitting type) is necessary. iteration, two estimates are made, i) to ridge regression model with equality and inequality con...

The role of benzodiazepine derivatives (BZD) as a privileged scaffold that mimics beta-turn structures (Ripka et al. (1993) Tetrahedron 49:3593-3608) in peptide/protein recognition was reexamined in detail. Stable BZD ring conformers were determined with MM3, and experimental reverse-turn structures were extracted from the basis set of protein crystal structures previously defined by Ripka et a...

Context. The primary alcohol n-propanol (i.e., normal-propanol or propan-1-ol; C 3 H 7 OH) occurs in five different conformers: Ga, Gg, Gg' , Aa, and Ag. All rotational spectra of the three conformers G family are well described, making astronomical search their spectroscopic signatures possible, as opposed to those Aa Ag conformers. Aims. Our goal is facilitate detection by characterizing spec...