(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2625
[ doi:10.1107/S1600536812033727 ]

1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone

N. Anuradha, A. Thiruvalluvar, S. Chitra, D. Devanathan and R. J. Butcher

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.007 Å
R factor = 0.080
wR factor = 0.233
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections (too) Low ..      0.936      
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.974      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.22      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0068 Ang  
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         61 A   3 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.123      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         63      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C61     
PLAT793_ALERT_4_G The Model has Chirality at C4      (Verify) ....          R      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        114      

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

   0 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
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check