(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o723-o725 [ doi:10.1107/S1600536803008316 ]

2-Cyano-N-(2-hydroxyphenyl)acetamide

J. A. L. C. Resende, S. Santos Jr, J. Ellena and S. Guilardi

Online 30 April 2003

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.004 Å
R factor = 0.051
wR factor = 0.131
Data-to-parameter ratio = 10.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



STRVAL_01                                                                       
         From the CIF: _refine_ls_abs_structure_Flack   -2.900                  
         From the CIF: _refine_ls_abs_structure_Flack_su    1.600               
           Alert C Flack parameter is too small                                 

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     18
                   C7  -C8  -C9  -N2      3.00  0.00   1.555   1.555   1.555   1.555

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.00                 
         From the CIF: _reflns_number_total               1436                  
         Count of symmetry unique reflns          733                           
         Completeness (_total/calc)            195.91%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       703                           
         Fraction of Friedel pairs measured     0.959                           
         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

 2 Alert Level C = Please check