title: Determination of the electron density in methyl (±)-(1S,2S,3R)-2-methyl-1,3-diphenylcyclopropanecarboxylate using refinements with X-ray scattering factors from wavefunction calculations of the whole molecule.
abstract: The molecule of the title compound, C₁₈H₁₈O₂, is a substituted cyclopropane ring. The electron density in this molecule has been determined by refining single-crystal X-ray data using scattering factors derived from quantum mechanical calculations. Topological analysis of the electron densities in the three cyclopropane C-C bonds was carried out. The results show the effects of this substitution on these C-C bonds.
authors.affiliation: Department of Chemistry, Emory University, Atlanta, GA 30322, USA. jbacsa@emory.edu
authors.forename: John
authors.initials: J
authors.lastname: Bacsa
authors.forename: John
authors.initials: J
authors.lastname: Briones
mesh_terms: D018360:Crystallography, X-Ray; D003521:Cyclopropanes / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory
chemical_list: D003521:Cyclopropanes
keywords: crystal structure; electron density; molecular modelling
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