(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o397 [ doi:10.1107/S1600536810001601 ]

Ethyl 2-(3-acetyl-6-methyl-2-oxo-2H-pyran-4-yloxy)acetate

M. Rabnawaz, S. D. Benson, B. Khan and M. R. Shah

Online 20 January 2010

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.002 Å
R factor = 0.050
wR factor = 0.159
Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.32 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C1A     
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 ....       2.32      
PLAT410_ALERT_2_C Short Intra H...H Contact  H5     ..  H2A1    ..       1.98 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         23      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         25      

Alert level G
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.72 mm   
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         13      

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

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