(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o263
[ doi:10.1107/S1600536813001426 ]

(2S,4R)-2-[(1R)-1-(4-Bromophenyl)-2-nitroethyl]-4-ethylcyclohexanone

C.-X. Zhang, Y.-P. Zhang and A.-B. Xia

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.010 Å
R factor = 0.056
wR factor = 0.175
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4     --  C5      ..        5.2 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C12     ..       0.17 Ang. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0099 Ang  
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      3.824      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C6     (Verify)          R      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check