(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o758-o759 [ doi:10.1107/S1600536802010711 ]

(4S,5S)-4-Methyl-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 = 0.027
wR factor = 0.068
Data-to-parameter ratio = 10.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



THETM_01  Alert B The value of sine(theta_max)/wavelength is less than 0.575    
          Calculated sin(theta_max)/wavelength =    0.5543

Author response: The relatively low \q~max~ value is due to a short crystal-detector distance for this data collection, which was carried out before parameters were optimised for one of the first commercial CCD detector systems. This precise text is given in the Experimental section, which will be published so there is no attempt to hide the minor shortcoming. The data/parameter ratio is still excellent.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           23.20                 
         From the CIF: _reflns_number_total               1718                  
         Count of symmetry unique reflns         1039                           
         Completeness (_total/calc)            165.35%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       679                           
         Fraction of Friedel pairs measured     0.654                           
         Are heavy atom types Z>Si present          yes                         
          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

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check