(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o524-o526 [ doi:10.1107/S1600536803003192 ]

5-(1H-Indol-3-yl)-1-phenylpent-4-ene-1,3-dione

A. F. Arrieta and A. Mostad

Online 31 March 2003

Key indicators

Single-crystal X-ray study
T = 105 K
Mean (C-C) = 0.003 Å
R factor = 0.037
wR factor = 0.097
Data-to-parameter ratio = 11.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSMU_01  Alert C The ratio of given/expected absorption coefficient lies       
          outside the range 0.99 <> 1.01                                        
          Calculated value of mu =     0.088                                    
          Value of mu given      =     0.090                                    

STRVAL_01                                                                       
         From the CIF: _refine_ls_abs_structure_Flack   -1.800                  
         From the CIF: _refine_ls_abs_structure_Flack_su    1.400               
           Alert C Flack parameter is too small                                 

PLAT_420  Alert C D-H Without Acceptor       N      -   H(1N)             ?

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.00                 
         From the CIF: _reflns_number_total               3044                  
         Count of symmetry unique reflns         1570                           
         Completeness (_total/calc)            193.89%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1474                           
         Fraction of Friedel pairs measured     0.939                           
         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.     


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check