(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2641
[ doi:10.1107/S1600536812034046 ]

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

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

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.113
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.7 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        4.3 Ratio
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          6      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT793_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         80      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: The role of the authors is as follows: S. Chitra and D. Devanathan synthesized the title compound. Oluwaseun O. Falola and R.J. Butcher were involved in collecting the X-ray data, solving, and refining the structure. N. Anuradha and A. Thiruvalluvar were involved in writing the paper.


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing