(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o326-o327
[ doi:10.1107/S1600536813001347 ]

2-{(E)-4-[4-(Trifluoromethyl)phenoxy]but-2-enyloxy}phenyl N-methylcarbamate

H.-J. Ma, M.-H. Xu, J.-H. Zhang, J.-H. Li and J. Ning

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.044
wR factor = 0.107
Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT213_ALERT_2_C Atom F3'             has ADP max/min Ratio .....        3.4 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     --  C18     ..        5.1 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      4.167      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         40      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          7      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          6      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         11 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         60      
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          9      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check