(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, o436-o438 [ doi:10.1107/S1600536801005852 ]

3-Cyano-4-[2-(4-methylthiophenyl)ethenyl]-2H-1-benzopyran-2-one

L. Vijayalakshmi, V. Parthasarathi, B. Varu and A. Shah

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.030
wR factor = 0.086
Data-to-parameter ratio = 8.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(3)   -   C(21)  =       1.43 Ang.

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      0.946                            
          Tmax scaled      0.842 Tmin scaled      0.741                         

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           67.86                 
         From the CIF: _reflns_number_total               1676                  
         Count of symmetry unique reflns         1677                           
         Completeness (_total/calc)             99.94%                          
         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          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 1 Alert Level C = Please check