(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2455 [ doi:10.1107/S1600536809036149 ]

Diethyl 3,4-bis(acetoxymethyl)thieno[2,3-b]thiophene-2,5-dicarboxylate

B. Gunasekaran, R. Sureshbabu, A. K. Mohanakrishnan, G. Chakkaravarthi and V. Manivannan

Online 12 September 2009

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.057
wR factor = 0.188
Data-to-parameter ratio = 24.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.67 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.43 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C17     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       7.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          4      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check