(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o384-o386 [ doi:10.1107/S1600536803004100 ]

4-(4-Bromophenyl)-2,5-diethoxycarbonyl-6-methylthieno[2,3-b]pyridine

H. Novoa de Armas, O. M. Peeters, N. M. Blaton, C. J. De Ranter, M. Suárez Navarro, E. Salfrán Solano, Y. Verdecia Reyes and E. Ochoa Rodríguez

Online 28 February 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.046
wR factor = 0.132
Data-to-parameter ratio = 9.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_360  Alert B Short  C(sp3)-C(sp3) Bond  C(24)  -   C(25)  =       1.32 Ang.


 Alert Level C:



PLAT_360  Alert C Short  C(sp3)-C(sp3) Bond  C(354) -   C(355) =       1.42 Ang.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           69.18                 
         From the CIF: _reflns_number_total               4714                  
         Count of symmetry unique reflns         4281                           
         Completeness (_total/calc)            110.11%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured       433                           
         Fraction of Friedel pairs measured     0.101                           
         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

 1 Alert Level B = Potential problem

 1 Alert Level C = Please check