(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o154-o155 [ doi:10.1107/S1600536802000910 ]

A taxane diterpenoid from the heartwood of Taxus wallichiana

S. K. Chattopadhyay, A. Sharon, U. Yadav, S. Srivastava, V. K. Mehta and P. R. Maulik

Online 25 January 2002

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.011 Å
H-atom completeness 99%
Disorder in solvent or counterion
R factor = 0.068
wR factor = 0.189
Data-to-parameter ratio = 8.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



PLAT_302  Alert C Anion/Solvent Disorder .......................      29.00 Perc.

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:C30 H42.58 O10.29               
          Atom count from the _atom_site data:  C30 H42 O10.29                  

CELLZ_01                                                                        
         From the CIF: _cell_formula_units_Z    4                               
         From the CIF: _chemical_formula_sum  C30 H42.58 O10.29                 
         TEST: Compare cell contents of formula and atom_site data              
                                                                                
         atom    Z*formula  cif sites diff                                      
         C        120.00    120.00    0.00                                      
         H        170.32    168.00    2.32                                      
         O         41.16     41.16    0.00                                      
          Difference between formula and atom_site contents detected.           
          WARNING: H atoms missing from atom site list. Is this intentional?    

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.00                 
         From the CIF: _reflns_number_total               3321                  
         Count of symmetry unique reflns         3334                           
         Completeness (_total/calc)             99.61%                          
         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

 1 Alert Level C = Please check