(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1756 [ doi:10.1107/S1600536808025506 ]

N-{[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]aminocarbonyl}-2,6-difluorobenzamide

Y. Liu, F. Li and Y. Li

Online 13 August 2008

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.009 Å
R factor = 0.086
wR factor = 0.248
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.25 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.31 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    Cl1    --  C11     ..       5.64 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    F5     --  C16     ..       5.89 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     --  C7      ..       6.91 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     --  C8      ..       6.57 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.03      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16    ...       1.43 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  F2      ..       3.08 Ang. 

Alert level G
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..      C15        
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..      C17        
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         96      
PLAT793_ALERT_4_G Check the Absolute Configuration of C16    .....          S      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 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
   0 ALERT type 5 Informative message, check