(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o2143
[ doi:10.1107/S1600536812026918 ]

5-Bromo-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran

H. D. Choi, P. J. Seo and U. Lee

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
R factor = 0.034
wR factor = 0.087
Data-to-parameter ratio = 18.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   BR1    --  BR1     ..       3.67 Ang.

Author Response: : Explained as halogenbond.

PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          7      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00200 Deg. 

   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
   2 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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