The Gibbs energy of hydration is an important quantity to understand the molecular behavior in aqueous systems at constant temperature and pressure. In this work we review the performance of some popular force fields, namely TraPPE, OPLS-AA and Gromos, in reproducing the experimental Gibbs energies of hydration of several alkyl-aromatic compounds--benzene, mono-, di- and tri-substituted alkylbe...

In the title hydroxamic acid derivate, C(21)H(14)N(2)O(5)Cl(2), the nitro-substituted benzene ring forms dihedral angles of 66.0 (2) and 59.6 (2)°, with the p-chloro and o-chloro-substituted benzene rings, respectively. The dihedral angle between the two chloro-substituted benzene rings is 64.2 (2) Å. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules along [010]. The crystal studied...

In the title compound, C(22)H(18)O(2), the central benzene ring forms dihedral angles of 76.0 (1) and 73.1 (1)° with the phenyl ring and dimethyl-substituted benzene ring, respectively. The carbonyl-group O atoms deviate significantly from the phenyl ring and the dimethyl-substituted benzene ring [-0.582 (12) and 0.546 (12) Å, respectively]. The crystal packing is stabilized by C-H⋯π inter-acti...

Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on th...

Some pharmacologically active sulpha/substituted Indoles were synthesised by refluxing the mixture of sulpha/substituted phenyl amine and α-haloacyl benzene in glacial acetic acid. The newly synthesised compounds were characterised by IR, 1H NMR, and UV spectral studies. They were also evaluated for their promising pharmacological activity such as anti-tuberculosis and anti-inflammatory activit...

In the title mol-ecule, C(27)H(26)Cl(2)N(2)O(2), the chloro-substituted benzene rings make dihedral angles of 83.29 (9) and 80.81 (9)° with the benzene ring of the tetra-hydro-quinoline group. The dihedral angle formed by the two chloro-substituted benzene rings is 40.87 (12)°. The six-membered N-containing ring is in a half-chair conformation. In the crystal structure, inter-molecular N-H⋯O hy...

A new iron-catalysed oxidative amidation of differently substituted benzylic alcohols with mono- and di-substituted amines was developed.

This work reports the synthesis of a new family of mono-substituted amphiphilic cyclodextrins using a green methodology. Reactions using greener and safer catalysts with more environmentally friendly purification solvents were performed. Four unreported mono-substituted cyclodextrins bearing a phytosphingolipidyl chain and a fatty acid chain (C10, C12, C14 and C18) were successfully obtained wi...

Acetylated betulinic acid ( BA ) was converted into mono-substituted benzylamides 2 – 14 . Screening in SRB assays showed them as cytotoxic for a variety of different human tumor cell lines. While parent not within the limits assay (cut-off 30 ​μM), target amides were cytotoxic. Their bioactivity well their cell/non-tumor selectivity depended on substitution pattern aromatic ring. The most acti...

The title compound, C(21)H(19)BrN(2)OS, exists in a cis conformation with respect to the N=C bond [1.2602 (14) Å]. The cyclo-hexene ring adopts a distorted half-chair conformation and the C-N bond lies in an equatorial orientation. The thia-zolidine ring forms dihedral angles of 53.76 (7) and 57.22 (7)° with the benzene and bromo-substituted benzene rings, respectively. The dihedral angle betwe...