(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o1188-o1189 [ doi:10.1107/S1600536809015918 ]

Ethyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

H.-K. Fun, C. S. Yeap, M. Babu and B. Kalluraya

Online 7 May 2009

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.068
wR factor = 0.173
Data-to-parameter ratio = 11.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT770_ALERT_2_A Suspect C-H Bond in CIF:   C13A   --  H12D    ..       1.43 Ang.

Author Response: This is due to disorder in the structure.


Alert level C
            Value of measurement temperature given =   100.000
            Value of melting point given =     0.000
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.838
            Test value =     -0.675
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density.      -0.84 eA-3 
PLAT213_ALERT_2_C Atom F2A     has ADP max/min Ratio .............       3.10 prola
PLAT213_ALERT_2_C Atom F2B     has ADP max/min Ratio .............       3.30 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.43 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.05 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    F1A    --  C1A     ..       6.61 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1A     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.05      
PLAT432_ALERT_2_C Short Inter X...Y Contact  C4A    ..  C13B    ..       3.17 Ang. 

Alert level G
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      30.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         45      
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          5      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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