Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K

• Published in: Acta crystallographica. Section B, Structural science Vol. 61; no. 4; pp. 443 - 448
• Main Authors: Scheins, S., Messerschmidt, M., Luger, P.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England Munksgaard International Publishers 01.08.2005; Blackwell; Blackwell Publishing Ltd
• Subjects: Analysis; Atoms & subatomic particles; Biological compounds; Condensed matter: structure, mechanical and thermal properties; Crystallography, X-Ray; Diffraction; electron density distribution; Electrons; Exact sciences and technology; Hydrogen Bonding; Models, Molecular; Molecular Conformation; Morphine - chemistry; Narcotics; Organic compounds; Physics; Static Electricity; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; submolecular partitioning; topological analysis; Water - chemistry; X-rays; Deformation; Molecular structure; Morphine; Opiates; XRD; Experimental study; Charge density; Alkaloids; Partitioning; Electron density; Bader theory; Organic compounds; Atomic charge; Hydrates; Crystal structure

The electron density distribution of morphine hydrate has been determined from high‐resolution single‐crystal X‐ray diffraction measurements at 25 K. A topological analysis was applied and, in order to analyze the submolecular transferability based on an experimental electron density, a partitioning...