(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o706-o707 [ doi:10.1107/S1600536803008092 ]

(1R,2S)-1-(6-Methoxy-2-naphthyl)-3-methyl-2-(p-methylphenylsulfonylamino)-butan-1-ol

X. Li, X. Jia and Z. Zhou

Online 30 April 2003

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
R factor = 0.045
wR factor = 0.091
Data-to-parameter ratio = 18.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



TYPE_089  Alert A _refine_ls_abs_structure_Flack is not of type numb.           


 Alert Level C:



GOODF_01  Alert C The least squares goodness of fit parameter lies              
          outside the range 0.80 <> 2.00                                        
          Goodness of fit given =      0.799                                    

PLAT_420  Alert C D-H Without Acceptor       N(1)   -   H(1B)             ?

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.53                 
         From the CIF: _reflns_number_total               4879                  
         Count of symmetry unique reflns         2808                           
         Completeness (_total/calc)            173.75%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      2071                           
         Fraction of Friedel pairs measured     0.738                           
         Are heavy atom types Z>Si present          yes                         
          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

 2 Alert Level C = Please check