(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o1348-o1350 [ doi:10.1107/S1600536802020147 ]

A hydrate of carbamoylmethyl 3,4,5-trihydroxybenzoate with three different molecular conformations

A. Parkin, S. Parsons, J. H. Robertson and P. A. Tasker

Online 15 November 2002

Key indicators

Single-crystal X-ray study
T = 220 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.122
Data-to-parameter ratio = 9.8

checkCIF results

No syntax errors found



ADDSYM reports no extra symmetry


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           69.94                 
         From the CIF: _reflns_number_total               5000                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         5362                           
         Completeness (_total/calc)             93.25%                          
          Alert C: < 95% complete                                               

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and _chemical_formula_moiety. This is           
          usually due to the moiety formula being in the wrong format.          
          Atom count from _chemical_formula_sum:   C9 H9.67 N1 O6.33            
          Atom count from _chemical_formula_moiety:C9 H9.66 N1 O6.33            


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check