(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o532-o534 [ doi:10.1107/S1600536802006487 ]

3-Methyl 5-[(S)-2-methylbutyl] 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

H. Kooijman, A. L. Spek, A. Sobolev, H. Jongejan and M. C. R. Franssen

Online 19 April 2002

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.005 Å
R factor = 0.046
wR factor = 0.095
Data-to-parameter ratio = 8.4

checkCIF results

No syntax errors found


 Alert Level B:



PLAT_112  Alert B ADDSYM Detects Additional (Pseudo) Symm. Elem.          c

Author response: The additional symmetry is pseudo symmetry. The molecules concerned are diastereomers and can therefore not be related by a symmetry element. This pseudo symmetrie is discussed in the Comment, and illustrated in Figure 2.

PLAT_113  Alert B ADDSYM suggests Pseudo/New Spacegroup ........       Pc

Author response: See previous VRF.


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.50                 
         From the CIF: _reflns_number_total               4617                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         4870                           
         Completeness (_total/calc)             94.80%                          
          Alert C: < 95% complete                                               

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.50                 
         From the CIF: _reflns_number_total               4617                  
         Count of symmetry unique reflns         4870                           
         Completeness (_total/calc)             94.80%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured         0                           
         Fraction of Friedel pairs measured     0.000                           
         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

 2 Alert Level B = Potential problem

 1 Alert Level C = Please check