(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o646-o648 [ doi:10.1107/S1600536803008080 ]

(R,R)-(-)-trans-1,4-Dioxaspiro[4,5]decane-2,3-diylbis(diphenylmethanol) N-allyl-N-propyl-3-oxo-1-cyclohexenecarboxamide (2/1 inclusion compound)

S. Ohba and H. Miyamoto

Online 23 April 2003

Key indicators

Single-crystal X-ray study
T = 248 K
Mean (C-C) = 0.009 Å
R factor = 0.062
wR factor = 0.172
Data-to-parameter ratio = 7.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 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                0.5878                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   6.9700                              

THETM_01  Alert C The value of sine(theta_max)/wavelength is less than 0.590    
          Calculated sin(theta_max)/wavelength =    0.5878                      

PLAT_360  Alert C Short  C(sp3)-C(sp3) Bond  C(22)  -   C(23)  =       1.43 Ang.

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           65.00                 
         From the CIF: _reflns_number_total               5806                  
         Count of symmetry unique reflns         5866                           
         Completeness (_total/calc)             98.98%                          
         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

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check