Literature DB >> 23907888

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.

John Bacsa1, John 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.

Entities:  

Keywords:  crystal structure; electron density; molecular modelling

Mesh:

Substances:

Year:  2013        PMID: 23907888      PMCID: PMC3732075          DOI: 10.1107/S0108270113017496

Source DB:  PubMed          Journal:  Acta Crystallogr C        ISSN: 0108-2701            Impact factor:   1.172


  6 in total

1.  The Cambridge Structural Database: a quarter of a million crystal structures and rising.

Authors:  Frank H Allen
Journal:  Acta Crystallogr B       Date:  2002-05-29

2.  Topological analysis of electron densities: is the presence of an atomic interaction line in an equilibrium geometry a sufficient condition for the existence of a chemical bond?

Authors:  Arne Haaland; Dimitry J Shorokhov; Natalya V Tverdova
Journal:  Chemistry       Date:  2004-09-20       Impact factor: 5.236

3.  Introduction and validation of an invariom database for amino-acid, peptide and protein molecules.

Authors:  B Dittrich; C B Hübschle; P Luger; M A Spackman
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2006-10-18

4.  Enhancement of cyclopropanation chemistry in the silver-catalyzed reactions of aryldiazoacetates.

Authors:  Janelle L Thompson; Huw M L Davies
Journal:  J Am Chem Soc       Date:  2007-04-19       Impact factor: 15.419

5.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

6.  The invariom model and its application: refinement of D,L-serine at different temperatures and resolution.

Authors:  B Dittrich; C B Hübschle; M Messerschmidt; R Kalinowski; D Girnt; P Luger
Journal:  Acta Crystallogr A       Date:  2005-04-21       Impact factor: 2.290

  6 in total

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