(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o786-o787 [ doi:10.1107/S1600536801010716 ]

An isoindoline EPR label: 5-acetamido-1,1,3,3-tetramethylisoindolin-2-yloxyl

G. Smith, S. E. Bottle, D. A. Reid and R. C. Bott

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.007 Å
R factor = 0.039
wR factor = 0.125
Data-to-parameter ratio = 7.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.00                 
         From the CIF: _reflns_number_total               1286                  
         Count of symmetry unique reflns         1235                           
         Completeness (_total/calc)            104.13%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured        51                           
         Fraction of Friedel pairs measured     0.041                           
         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.