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 | Zendy

Bacsa John | Zendy; Briones John | Zendy

Open Access

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

Author(s) -

Bacsa John,

Briones John

Publication year - 2013

Publication title -

acta crystallographica section c

Language(s) - English

Resource type - Journals

eISSN - 1600-5759

pISSN - 0108-2701

DOI - 10.1107/s0108270113017496

Subject(s) - cyclopropane , electron density , molecule , crystallography , scattering , ring (chemistry) , electron scattering , chemistry , electron , x ray , physics , optics , organic chemistry , nuclear physics

The molecule of the title compound, C 18 H 18 O 2 , 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.

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