(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2189-o2190 [ doi:10.1107/S1600536805018477 ]

1-tert-Butyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-chlorobenzoate

Y. Li, J.-S. Li, P.-M. Huang, X.-M. Duan, C.-M. Dong and T. Zeng

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.038
wR factor = 0.096
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT213_ALERT_2_B Atom F2"     has ADP max/min Ratio .............       5.00 prolat
PLAT432_ALERT_2_B Short Inter X...Y Contact  C9     ..  F2"     ..       2.80 Ang.  

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom F1"     has ADP max/min Ratio .............       3.60 oblate
PLAT215_ALERT_3_C Disordered F3      has ADP max/min Ratio .......       3.10       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      10.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C11    ..  F3"     ..       2.89 Ang.  
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      24.10 Deg.  
              F1   -C6   -F1'     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      26.50 Deg.  
              F3   -C6   -F3'     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      28.20 Deg.  
              F1   -C6   -F2"     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.20 Deg.  
              F3'  -C6   -F3"     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.50 Deg.  
              F2   -C6   -F3"     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.70 Deg.  
              F2   -C6   -F2'     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.00 Deg.  
              F3   -C6   -F1"     1.555   1.555   1.555                         

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

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