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
• ISSN: 0108-7681; 2052-5192; 1600-5740; 2052-5206
• DOI: 10.1107/S010876810501637X

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 of the molecule into atomic regions was carried out, making use of Bader's zero‐flux surfaces to yield atomic volumes and charges. The properties obtained were compared with the theoretical calculations of smaller fragment molecules, from which the complete morphine molecule can be reconstructed, and with theoretical studies of another opiate, Oripavine PEO, reported in the literature.