(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o308-o309 [ doi:10.1107/S1600536803002769 ]

3,3-Bis(methylthio)-2-oxo-N-phenylpropanamide

J. R. Deschamps, L. S. Suwandi and M. Konaklieva

Online 14 February 2003

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.120
Data-to-parameter ratio = 13.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           67.10                 
         From the CIF: _reflns_number_total               2328                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         2456                           
         Completeness (_total/calc)             94.79%                          
          Alert C: < 95% complete                                               

PLAT_369  Alert C Long   C(sp2)-C(sp2) Bond  C2     -   C3     =       1.54 Ang.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           67.10                 
         From the CIF: _reflns_number_total               2328                  
         From the CIF: _diffrn_reflns_limit_ max hkl   33.    5.   20.          
         From the CIF: _diffrn_reflns_limit_ min hkl  -33.   -6.  -17.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl   35.    6.   20.                               
         Calculated minimum hkl  -35.   -6.  -20.                               
          ALERT: Expected hkl max differ from CIF values                        


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check