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

Bacsa, J.; Briones, J.

doi:10.1107/S0108270113017496

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 3
A deformation electron-density map of (I)

, in the plane of the C atoms belonging to the cyclopropane group. Contours are drawn at 0.02 e Å⁻³ intervals. Solid lines represent positive contours and dashed lines negative contours. The charge is concentrated in the plane of this ring, with the largest bonding concentrations lying outside the triangle shown. The charge drops off more quickly perpendicular to this plane, resulting in a flattened shape. The local charge concentrations are greatest between atoms C3—C4, distal to the carboxylate group.

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 69| Part 8| July 2013| Pages 910-914

doi:10.1107/S0108270113017496

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