(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o620-o622 [ doi:10.1107/S1600536802007419 ]

(3S,4R)-4-(2,5-Dimethoxyphenyl)-8-methoxyisochroman-3-ol

M. Palusiak, M. Malecka, S. J. Grabowski, J. Epsztajn, A. Bieniek and J. A. Kowalska

Online 11 May 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.037
wR factor = 0.109
Data-to-parameter ratio = 14.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           72.57                 
         From the CIF: _reflns_number_total               3063                  
         Count of symmetry unique reflns         1836                           
         Completeness (_total/calc)            166.83%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured      1227                           
         Fraction of Friedel pairs measured     0.668                           
         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.