(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2915 [ doi:10.1107/S1600536810041383 ]

Ethyl 4-[(3,5-di-tert-butyl-2-hydroxybenzylidene)amino]benzoate

R. M. Shakir, A. Ariffin and S. W. Ng

Online 23 October 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.053
wR factor = 0.142
Data-to-parameter ratio = 18.9

checkCIF/PLATON results

No syntax errors found




Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.639
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.51      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       0.64 eA-3 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C6     --  C15     ..       6.02 su   
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check