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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, C??H??O?, 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.

SUBMITTER: Bacsa J

PROVIDER: S-EPMC3732075 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature

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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 John J Briones John J

Acta crystallographica. Section C, Crystal structure communications 20130713 Pt 8

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. ...[more]

PMID: 23907888

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