Conformational disorder in quercetin dihydrate revealed from ultrahigh-resolution synchrotron diffraction.

Quercetin, a bioflavonoid abundant in plants, boasts antioxidant properties and plays a crucial role in various biological systems. The diffraction data of a quercetin dihydrate crystal have been measured at 20 (2) K to ultrahigh resolution (0.30 Å) using a synchrotron X-ray source.

Probing the Isolobal Relation between Cp'''NiP and White Phosphorus by Experimental Charge Density Analysis.

An in-depth analysis of the description of bonding within Cp'''Ni-cyclo-P (Cp'''=1,2,4-tri-tert-butylcyclopentadienyl, [Ni]P) employing X-ray diffraction based multipolar modeling, density functional theory (DFT) as well as an "experimental wavefunction" obtained from X-ray restrained wavefunction (XRW) fitting is presented. The results are compared to DFT calculations on white phosphorus - an isolobal analogue to [Ni]P. A complementary bonding analysis shows insights into the reactivity of [Ni]P.

Racemic -bis-[bis-(pyrimidin-2-yl)amine-κ]bis(dicyanamido-κ)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis.

The title compound, [Fe(CN)(CHN)]·2HO, has been synthesized solvothermally and characterized by single-crystal X-ray diffraction. The octa-hedral iron coordination polyhedron contains two di(pyrimidin-2-yl)amine ligands coordinated in a bidentate fashion, and two monodentate dicyanimido ligands, each coordinated a terminal N atom, with the latter in a orientation. The ligand configuration about the iron atom is chiral, although the compound crystallizes as a racemic mixture: the Fe-N distances (> 2.

New Crystal Form of Human Neuropilin-1 b1 Fragment with Six Electrostatic Mutations Complexed with KDKPPR Peptide Ligand.

Neuropilin 1 (NRP1), a cell-surface co-receptor of a number of growth factors and other signaling molecules, has long been the focus of attention due to its association with the development and the progression of several types of cancer. For example, the KDKPPR peptide has recently been combined with a photosensitizer and a contrast agent to bind NRP1 for the detection and treatment by photodynamic therapy of glioblastoma, an aggressive brain cancer. The main therapeutic target is a pocket of the fragment b1 of NRP1 (NRP1-b1), in which vascular endothelial growth factors (VEGFs) bind.

Deciphering the driving forces in crystal packing by analysis of electrostatic energies and contact enrichment ratios.

Hirshfeld surface analysis is a widely used tool for identifying the types of intermolecular contacts that contribute most significantly to crystal packing stabilization. One useful metric for analyzing these contacts is the contact enrichment descriptor, which indicates the types of contacts that are over- or under-represented. In this statistical study, enrichment ratios were combined with electrostatic energy (E) data for a variety of compound families.