(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o18-o19 [ doi:10.1107/S1600536801020281 ]

6,7-cis-7,8-trans-3,3-Dimethyl-7-(5,5-dimethyl-3-oxo-1-cyclohexenyl)-6,8-diphenyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-one

R. B. Bates, S. V. Bhatwadekar, Z. D. Crane, C. W. Dicus, S. K. Paknikar, H. D. Selby and B. A. Sufi

Online 8 December 2001

Key indicators

Single-crystal X-ray study
T = 170 K
Mean (C-C) = 0.004 Å
H-atom completeness 100%
R factor = 0.047
wR factor = 0.139
Data-to-parameter ratio = 14.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSMU_01  Alert C The ratio of given/expected absorption coefficient lies       
          outside the range 0.99 <> 1.01                                        
          Calculated value of mu =     0.072                                    
          Value of mu given      =     0.073                                    

PLAT_030  Alert C Refined Extinction parameter within range ....       3.00 Sigma

General Notes



FORMU_01  There is a discrepancy between the atom counts in the                 
          _chemical_formula_sum and the formula from the _atom_site* data.      
          Atom count from _chemical_formula_sum:C32 H36 O2                      
          Atom count from the _atom_site data:  C32 H35.88600 O2.114            

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C32 H36 O2                        
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        128.00    128.00    0.00                                      
         H        144.00    143.54    0.46                                      
         O          8.00      8.46   -0.46                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check