(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, o1043-o1044 [ doi:10.1107/S1600536802014666 ]

endo-4-Phenyl-7-n-propyl-2-oxa-6-thia-3-azabicyclo[3.2.0^1,4]hept-3-ene 6,6-dioxide

G. J. Gainsford and A. D. Woolhouse

Online 6 September 2002

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.007 Å
R factor = 0.057
wR factor = 0.121
Data-to-parameter ratio = 10.0

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



THETM_01  Alert A The value of sine(theta_max)/wavelength is less than 0.550    
          Calculated sin(theta_max)/wavelength =    0.5384

Author response: The actual value of 0.5384 is not significantly less than the expected value. It corresponds to a collection algorithm error for a triclinic cell giving a slightly incomplete (94%) but more than adequate data set. The data/parameter ratio is 10.


 Alert Level C:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           22.50                 
         From the CIF: _reflns_number_total               3157                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         3355                           
         Completeness (_total/calc)             94.10%                          
          Alert C: < 95% complete                                               

REFNR_01  Alert C Ratio of reflections to parameters is < 10 for a              
          centrosymmetric structure                                             
          sine(theta)/lambda                0.5384                              
          Proportion of unique data used    1.0000                              
          Ratio reflections to parameters   9.9905                              

PLAT_320  Alert C Check Hybridisation of  C(21)  in main residue          ?


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 3 Alert Level C = Please check

endo-4-Phenyl-7-n-propyl-2-oxa-6-thia-3-azabicyclo[3.2.01,4]hept-3-ene 6,6-dioxide

G. J. Gainsford and A. D. Woolhouse

Key indicators

checkCIF results

endo-4-Phenyl-7-n-propyl-2-oxa-6-thia-3-azabicyclo[3.2.0^1,4]hept-3-ene 6,6-dioxide