(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o478 [ doi:10.1107/S1600536811002285 ]

2,2-Dimethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-dioxane-4,6-dione

W.-L. Zeng

Online 22 January 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.156
Data-to-parameter ratio = 17.4

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
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5A    --  C7A     ..       5.49 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O5B    --  C8B     ..       5.81 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4B    --  C5B     ..       6.04 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C3A     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.06      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc)          1      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C12 H12 O5                                                       
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         36      

Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)       3000 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C12A     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C12B     
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         16      

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

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