Determination of the electron density in methyl (±)-(1 S ,2 S ,3 R )-2-methyl-1,3-diphenylcyclopropanecarboxylate using refinements with X-ray scattering factors from wavefunction calculations of the whole molecule

• Type of Material: Article
• Authors: John Bacsa, Emory University; J Briones, Texas A&M University
• Language: English
• Date: 2013-08-15
• Publisher: International Union of Crystallography
• Publication Version: Final Published Version
• Copyright Statement: © International Union of Crystallography 2013
• Final Published Version (URL): http://dx.doi.org/10.1107/S0108270113017496
• Title of Journal or Parent Work: Acta Crystallographica Section C: Structural Chemistry
• ISSN: 2053-2296
• Volume: 69
• Issue: 8
• Start Page: 910
• End Page: 914
• Grant/Funding Information: The authors acknowledge an NSF MRI-R2 grant (No. CHE-0958205) and the use of the resources of the Cherry L. Emerson Center for Scientific Computation.; Support of this research by the National Institutes of Health is gratefully acknowledged. Its contents are solely the responsibility of the authors and do not necessarily represent the official views of the NIH.
• Keywords: molecular modelling; electron density; crystal structure
• Research Categories: Chemistry, General

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.