(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o171-o173 [ doi:10.1107/S1600536803000862 ]

6(S)-Methyl-3(S)-(1-methylethyl)piperazin-2-one

P. Sawatzki, T. Mikeska, K. Sandhoff, M. Nieger and T. Kolter

Online 17 January 2003

Key indicators

Single-crystal X-ray study
T = 200 K
Mean (C-C) = 0.002 Å
R factor = 0.032
wR factor = 0.073
Data-to-parameter ratio = 12.3

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 =    0.5614

Author response: The presented X-ray data of the title compound were determined in 1996 with the intention to publish them in Acta Crystallographica Section C. However, the demands to publish in this journal increased during the time so that the sine (theta max.)/wavelength of less then 0.575 now is no longer sufficient for Acta Cryst. C. Unfortunately, no crystals of the title compound do exist any longer. Therefore, we decided to submit our article to Acta Crystallographica Section E. We hope that the presented data are suitable for publication in this journal.


 Alert Level C:



PLAT_420  Alert C D-H Without Acceptor       N(4)   -   H(4)              ?

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           59.95                 
         From the CIF: _reflns_number_total               1315                  
         Count of symmetry unique reflns          789                           
         Completeness (_total/calc)            166.67%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       526                           
         Fraction of Friedel pairs measured     0.667                           
         Are heavy atom types Z>Si present           no                         
          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

 1 Alert Level C = Please check