(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o596-o597 [ doi:10.1107/S1600536802007067 ]

N-Phthaloyl-L-alanyl-L-phenylalanine methyl ester

A. R. Hayman and J. Simpson

Online 11 May 2002

Key indicators

Single-crystal X-ray study
T = 149 K
Mean (C-C) = 0.005 Å
R factor = 0.038
wR factor = 0.086
Data-to-parameter ratio = 6.9

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 =     0.096                                    
          Value of mu given      =     0.100                                    

REFNR_01  Alert C Ratio of reflections to parameters is < 8 for a               
          non-centrosymmetric structure, where ZMAX < 18                        
          sine(theta)/lambda                0.5879                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   6.9216                              

THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5879                      

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           24.70                 
         From the CIF: _reflns_number_total               1765                  
         Count of symmetry unique reflns         1822                           
         Completeness (_total/calc)             96.87%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         Are heavy atom types Z>Si present           no                         
          Please check that the estimate of the number of Friedel pairs is      
          correct. If it is not, please give the correct count in the           
          _publ_section_exptl_refinement section of the submitted CIF.          


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check