Acta Cryst. (2011). E67, o1094  [ doi:10.1107/S1600536811012323 ]

1-(4,6-Dimethylpyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea monohydrate

S. Saeed, N. Rashid, W.-T. Wong and R. Hussain

Online 13 April 2011

Key indicators

• Single-crystal X-ray study
• T = 297 K
• Mean (C-C) = 0.003 Å
• R factor = 0.038
• wR factor = 0.105
• Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6B    ..  O1      ..       2.62 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         16      

Alert level G
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          67 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   2 ALERT level G = General information/check it is not something unexpected

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

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