Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 8 (August 2013)


organic compounds



qs3027 scheme

Acta Cryst. (2013). C69, 910-914    [ doi:10.1107/S0108270113017496 ]

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

J. Bacsa and J. Briones

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.

Formula: C18H18O2

Keywords: crystal structure; electron density; molecular modelling.


moldisplay filedownload file

MDL mol file (2.0 kbytes)
[ doi:10.1107/S0108270113017496/qs3027Isup3.mol ]
Supplementary material


cmldisplay filedownload file

Chemical Markup Language (CML) file (5.8 kbytes)
[ doi:10.1107/S0108270113017496/qs3027Isup4.cml ]
Supplementary material


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