(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o760-o762 [ doi:10.1107/S1600536802010723 ]

(4RS,5RS)-4-Phenyl-5-(4-tolylthiocarbonyl)oxazolidin-2-one

W. Clegg and M. R. J. Elsegood

Online 21 June 2002

Key indicators

Single-crystal X-ray study
T = 160 K
Mean (C-C) = 0.003 Å
R factor = 0.039
wR factor = 0.108
Data-to-parameter ratio = 11.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           25.20                 
         From the CIF: _reflns_number_total               4723                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         5589                           
         Completeness (_total/calc)             84.51%                          
          Alert A: < 85% complete (theta max?)                                  


 Alert Level B:



CRYSS_02  Alert B The value of _exptl_crystal_size_min is > 0.6                 
 Minimum crystal size given =   0.700

Author response: Cutting the crystals degraded their quality and that of the resulting diffraction pattern.


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90    
          Tmin and Tmax reported:      0.814     0.950                          
          Tmin' and Tmax expected:      0.838     0.857                         
          RR' =      0.876                                                      
          Please check that your absorption correction is appropriate.          

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced      
          by the scaled T values. Since the ratio of scaled T's is              
          identical to the ratio of reported T values, the scaling does         
          not imply a change to the absorption corrections used in the          
          study.                                                                
          Ratio of Tmax expected/reported      0.902                            
          Tmax scaled      0.857 Tmin scaled      0.734                         


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check