(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o142-o144 [ doi:10.1107/S1600536802000466 ]

2-[(7R,9S,10R,12E)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5H-6-oxa-benzocyclododecen-7-yl]ethyl octanoate

L. Esser and J. K. De Brabander

Online 18 January 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
R factor = 0.056
wR factor = 0.166
Data-to-parameter ratio = 7.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



THETM_01  Alert B The value of sine(theta_max)/wavelength is less than 0.575    
          Calculated sin(theta_max)/wavelength =    0.5608                      

PLAT_731  Alert B Bond    Calc     1.51(5), Rep   1.517(11) ....       4.55 s.u-Ratio
                     C51  -C52     1.555   1.555


 Alert Level C:



REFNR_01  Alert C Ratio of reflections to parameters is < 8 for a               
          non-centrosymmetric structure, where ZMAX < 18                        
          sine(theta)/lambda                0.5608                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   7.4907                              

PLAT_731  Alert C Bond    Calc   1.539(19), Rep    1.539(9) ....       2.11 s.u-Ratio
                     C25  -C26     1.555   1.555

PLAT_731  Alert C Bond    Calc     1.50(2), Rep    1.496(9) ....       2.22 s.u-Ratio
                     C49  -C50     1.555   1.555

PLAT_737  Alert C D...A   Calc    2.774(4), Rep   2.770(10) ....       2.50 s.u-Ratio
                     O2   -O10     1.555   1.545

PLAT_737  Alert C D...A   Calc    2.690(4), Rep   2.690(10) ....       2.50 s.u-Ratio
                     O8   -O4      1.555   1.565

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           23.49                 
         From the CIF: _reflns_number_total               4045                  
         Count of symmetry unique reflns         4069                           
         Completeness (_total/calc)             99.41%                          
         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.          


 0 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 5 Alert Level C = Please check