Structure-reactivity correlations for solid-state enantioselective photochemical reactions established directly from powder X-ray diffraction

Journal of the American Chemical Society

Volumn 128, Issue 49, 2006, Pages 15554-15555

  Cheung, Eugene Y ^a   Harris, Kenneth D M ^a   Kang, Ting ^b   Scheffer, John R ^b   Trotter, James ^b  

^a CARDIFF UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL REACTION; CORRELATION ANALYSIS; ENANTIOSELECTIVITY; PHOTOCHEMISTRY; SOLID STATE; STEREOCHEMISTRY; STRUCTURE ACTIVITY RELATION; X RAY POWDER DIFFRACTION;

EID: 33845408001     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja063706n     Document Type: Article

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27. n) defining the molecular conformation [1a: 2 molecules, 16 variables. 1b: 2 molecules, 16 variables. 1c: 4 molecules, 27 variables]. In each GA calculation, the population comprised 100 trial structures, with 50 mating and 20 mutation operations carried out per generation. In each case, the correct structure solution was obtained in less than 100 generations and was used as the starting structural model for Rietveld refinement.
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35. Standard restraints on bond lengths and bond angles were applied during Rietveld refinement, with these restraints gradually relaxed as the refinement progressed. Hydrogen atoms were omitted during structure solution and included at idealized positions during refinement.