Acta Cryst. (2009). E65, o1240  [ doi:10.1107/S1600536809016298 ]

Methyl 2-(5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate

H. D. Choi, P. J. Seo, B. W. Son and U. Lee

Online 14 May 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.007 Å
• R factor = 0.050
• wR factor = 0.088
• Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      

PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.58 Ratio
PLAT431_ALERT_2_C Short Inter HL..A Contact  I1     ..  O7      ..       3.30 Ang. 

PLAT431_ALERT_2_C Short Inter HL..A Contact  I2     ..  O3      ..       3.26 Ang. 

Alert level G
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 =          4      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   3 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
   1 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

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