(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1386 [ doi:10.1107/S1600536811017120 ]

5-Bromo-3-cyclopentylsulfinyl-2-methyl-1-benzofuran

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

Online 11 May 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.035
wR factor = 0.094
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.16      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         10      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....         20      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         11 Perc.
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C9     
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         57     
              H11A -C11  -H11D    1.555   1.555   1.555             25.20 Deg. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         83      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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