(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2004). E60, o187-o189 [ doi:10.1107/S1600536804000078 ]

{3-[(4-Chloroanilino)carbonyl]-2-[(3,4-dichlorophenyl)imino]-8-methyl-2H-pyrano[2,3-c]pyridin-5-yl}methyl acetate

S. M. Kovalenko, V. N. Baumer, I. O. Zhuravel and V. P. Chernykh

Online 17 January 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.043
wR factor = 0.071
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Cl1    -   C12      =      13.55 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1     -   C2       =      11.35 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     -   C23      =       9.08 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O4     -   C24      =       7.83 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N7     -   C6       =       7.77 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C3     -   C16      =      16.38 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C5     -   C6       =      11.54 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C13    -   C14      =      10.62 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C17    -   C18      =       8.68 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C17    -   C22      =      10.68 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C18    -   C19      =      10.32 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C19    -   C20      =      11.88 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C20    -   C21      =       9.83 su    

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc. 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C16      =       5.32 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C4       =       6.76 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C24    -   C25      =       6.67 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        C24     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.30       
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C3     -   C16      =       1.54 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  Cl1      =       3.28 Ang.  

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

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