Crystal structure and computational study of
Wei Chung Sim1, Huey Chong Kwong2, Gwendoline Cheng Lian Ee2
1Malaysian Agricultural Research & Development Institute KKIP 88460 Kota Kinabalu Sabah Malaysia.
None:
The title xanthone derivative, C26H30O6, extracted from the bark of Cratoxylum glaucum, adopts an almost planar fused ring system with a maximum deviation of 0.078 (1) Å. In the crystal, mol-ecules are linked into inversion dimers by pairwise C-H⋯O inter-actions. These dimers are further linked into chains by C-H⋯π and C-O⋯π inter-actions. Computational chemistry revealed that the overall stabilization energy of the packing is dominated by dispersion energy. The conformations of related xanthones are also surveyed.
More Related Videos
10:21Expression, Purification, Crystallization, and Enzyme Assays of Fumarylacetoacetate Hydrolase Domain-Containing Proteins
Published on: June 20, 2019
09:09Preparation and Delivery of Protein Microcrystals in Lipidic Cubic Phase for Serial Femtosecond Crystallography
Published on: September 20, 2016
Related Concept Videos
Determination of Crystal Structures
UV–Vis Spectroscopy: Woodward–Fieser Rules
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group with both...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
