(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o242-o243 [ doi:10.1107/S1600536803001302 ]

Diethyl (4-tert-butyl-1,3-thiazol-2-ylaminomethylene)malonate

D. E. Lynch and I. McClenaghan

Online 31 January 2003

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.007 Å
H-atom completeness 96%
R factor = 0.096
wR factor = 0.299
Data-to-parameter ratio = 17.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



RFACR_01  Alert C The value of the weighted R factor is > 0.25                  
          Weighted R factor given   0.299                                       

RINTA_01  Alert C The value of Rint is greater than 0.10                        
          Rint given   0.113                                                    

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:C15 H23 N2 O4 S1                
          Atom count from the _atom_site data:  C15 H22 N2 O4 S1                

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    8                               
         From the CIF: _chemical_formula_sum  C15 H23 N2 O4 S                   
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        120.00    120.00    0.00                                      
         H        184.00    176.00    8.00                                      
         N         16.00     16.00    0.00                                      
         O         32.00     32.00    0.00                                      
         S          8.00      8.00    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check