(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o114-o116 [ doi:10.1107/S1600536802023413 ]

5-Butylthevinone: stereochemistry of the Diels-Alder reaction of 5-butylthebaine with 3-buten-2-one

W. Chen, M. D. Metcalf, A. Coop, J. L. Flippen-Anderson and J. R. Deschamps

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.056
wR factor = 0.124
Data-to-parameter ratio = 12.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.42                 
         From the CIF: _reflns_number_total               3701                  
         Count of symmetry unique reflns         3137                           
         Completeness (_total/calc)            117.98%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       564                           
         Fraction of Friedel pairs measured     0.180                           
         Are heavy atom types Z>Si present           no                         
          ALERT: MoKa measured Friedel data cannot be used to                   
                 determine absolute structure in a light-atom                   
                 study EXCEPT under VERY special conditions.                    
                 It is preferred that Friedel data is merged in such cases.