(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1130-o1132 [ doi:10.1107/S1600536803014831 ]

cis- and trans-Conformers at the urethane linkage: tert-butoxycarbonyl-L-alanyl-L-proline methyl ester (Boc-L-Ala-L-Pro-OMe)

H. Oku, K. Yamada and R. Katakai

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.015 Å
R factor = 0.089
wR factor = 0.193
Data-to-parameter ratio = 9.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



ATOM_007  Alert A _atom_site_aniso_label is missing                             
          Unique label identifying the atom site.                               


 Alert Level C:



RADNW_01  Alert C The radiation wavelength lies outside the expected range      
          for the supplied radiation type. Expected range 1.54175-1.54180       
          Wavelength given =    1.54184                                         

PLAT_360  Alert C Short  C(sp3)-C(sp3) Bond  C133   -   C134     =       1.37 Ang.

PLAT_360  Alert C Short  C(sp3)-C(sp3) Bond  C134   -   C135     =       1.43 Ang.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           68.25                 
         From the CIF: _reflns_number_total               3190                  
         Count of symmetry unique reflns         3258                           
         Completeness (_total/calc)             97.91%                          
         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.          


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check