(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o602 [ doi:10.1107/S1600536809006199 ]

2-Hydroxyethyl 2-(2,4-dichloroanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate

E. S. H. El Ashry, M. R. Amer, M. R. Shah and S. W. Ng

Online 25 February 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.037
wR factor = 0.098
Data-to-parameter ratio = 18.9

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   100.000
            Value of melting point given =     0.000
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.479
            Test value =      1.275
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 ....       3.01      
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       1.48 eA-3 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         20 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

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