(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o172-o174 [ doi:10.1107/S1600536802000727 ]

(1S,3R,4R,4aS,8aS)-4-[(3S)-3-Hydroxy-3-methyl-4-pentenyl]-3,4a,8,8-tetramethyldecahydro-1,3-naphthalenediol

H. Kooijman and A. L. Spek

Online 25 January 2002

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.005 Å
R factor = 0.055
wR factor = 0.107
Data-to-parameter ratio = 11.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_420  Alert B D-H Without Acceptor       O(1)   -  *H(12)             ?

Author response: As a consequnce of the arrangement of the hydroxyl groups, the structure contains some D-H moieties without acceptors. In the comment section we describe this situation as follows: "The packing of the crystal displays clusters of four molecules, connected by hydrogen bonds (see Figure 2). Due to the arrangement of acceptor/donor atoms in a linear chain, it is not possible for each donor to be involved in a hydrogen bond; also some acceptor atoms will remain free. Since a co-operative hydrogen bond chain is normally preferred for this arrangement of donor/acceptor atoms, the hydrogen atoms of the hydroxyl groups were placed in positions enabling such a pattern."

General Notes



HYDTR_01  Extra text has been found in the _refine_ls_hydrogen_treatment field. 
          Explanatory text should be in the _publ_section_refinement field.     
          Hydrogen treatment given as H atoms: see text                         
          Hydrogen treatment identified as  see text                            

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.52                 
         From the CIF: _reflns_number_total               2367                  
         Count of symmetry unique reflns         2374                           
         Completeness (_total/calc)             99.71%                          
         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

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check