The title compound, C(18)H(7)BrCl(2)F(3)N(5)O(2), is an L-shaped tricyclic imine. The pyrazole ring is essentially coplanar with the nitro-substituted benzene ring [dihedral angle = 3.6 (2)°] and approximately perpendicular to the trifluoro-methyl-substituted ring [dihedral angle = 88.5 (2)°].

The title compound, C(12)H(8)N(2)O(5), was obtained by the reaction of 1-chloro-2,4-dinitro-benzene and phenol in the presence of potassium carbonate. The nitro-substituted benzene ring lies on a mirror plane, with one NO(2) group in the same plane and the other disordered across this plane. The phenoxy-benzene unit is placed perpendicular to this mirror, resulting in an exact orthogonal relati...

The asymmetric unit of the title compound, C(20)H(12)Cl(4)N(2)O(2), contains one half-mol-ecule with a center of symmetry along a C⋯C axis of the central benzene ring. The two C=O groups adopt an anti orientation and the two amide groups are twisted away from the central benzene ring by 27.38 (3) and 27.62 (4)°. The mean planes of the dichloro-substituted benzene rings are twisted by 7.95 (4)° ...

The title compound, C(26)H(22)O(4), is a derivative of 1,4-bis-(phenyl-ethyn-yl)benzene substituted by four meth-oxy groups on the terminal benzene rings. The mol-ecule is almost planar with an r.m.s. deviation of 0.266 Å. The dihedral angles between the two terminal benzene rings and the central benzene ring are 7.96 (6) and 13.32 (7)°. In the crystal structure, mol-ecules aggregate via C-H⋯O ...

Benzene, toluene and p-xylene are derivatives of benzene, generally produced from crude petroleum and have numerous applications in industry. The aim of the present study was to evaluate the impact of biofield treatment on isotopic abundance of these benzene derivatives by gas chromatography-mass spectrometry (GC-MS). Benzene, toluene and p-xylene samples were divided into two parts: control an...

The reaction at room temperature of an aromatic aldehyde with pyrrole in the presence of Iodine, acetic acid catalyzed of meso-substituted dipyrromethane. The mixture was ground together in a mortar with a pestle at room temperature for short reaction time and easy operation under at room temperature. The meso substituted dipyrromethane is purified by crystallization and column chromatography o...

Two crystallographically independent mol-ecules, A and B, with similar conformations are present in the asymmetric unit of the title compound, C(18)H(16)F(2)N(4)O(4). In mol-ecule A, the plane of the 1,2,4-triazole ring is tilted relative of the 4-difluoro-meth-oxy-substituted and the 3,4-dimeth-oxy-substituted benzene rings by 6.5 (2) and 16.4 (1)°, respectively. The -CHF(2) group is twisted a...

This study compares the results of the general effective fragment potential (EFP2) method to the results of a previous combined coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] and symmetry-adapted perturbation theory (SAPT) study [Sinnokrot and Sherrill, J. Am. Chem. Soc., 2004, 126, 7690] on substituent effects in pi-pi interactions. EFP2 is found to accurate...

The nanostructure of Ce doped OMS-2 plays a very important role in its catalytic property. We demonstrate by density functional theory (DFT) calculations that the unique nanostructure of the Ce ion substituted OMS-2 with Mn vacancy in the framework is beneficial for the improvement of catalytic activity, while the nanostructure of the Ce ion substituted OMS-2 without defects are detrimental to ...

In the title compound, C(15)H(10)BrClO(3)S, the 4-bromo-substituted benzene ring forms a dihedral angle of 72.55 (6)° with the mean plane [mean deviation = 0.008 (2) Å] of the benzofuran ring system. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds into chains along [001]. There are also π-π inter-actions between the furan and benzene rings of symmetry-related benzofuran syste...