(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1871 [ doi:10.1107/S1600536811024925 ]

Ethyl 2-(5-cyclohexyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate

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

Online 2 July 2011

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.052
wR factor = 0.132
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.1 Ratio
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          3      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....         25      
PLAT005_ALERT_5_G No _iucr_refine_instruction_details found in CIF          ?
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          4 Perc.
PLAT432_ALERT_2_G Short Inter X...Y Contact  C19    ..  O4B     ..       2.69 Ang. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         67      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   3 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
   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
   1 ALERT type 5 Informative message, check