Acta Cryst. (2011). E67, m786  [ doi:10.1107/S160053681101868X ]

Poly[(₃-rac-5-ethoxycarbonyl-6-hydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydrobenzo[c]isoxazol-3-olato)potassium]

A. M. Maharramov, A. I. Ismiyev and B. A. Rashidov

Online 25 May 2011

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (C-C) = 0.003 Å
• Disorder in main residue
• R factor = 0.054
• wR factor = 0.149
• Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.45 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       4.33 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     --  C3      ..       5.85 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O4     --  C14     ..       5.47 su   
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   K1     --  K1      ..       3.98 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         32      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          5      
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          1      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          8 Perc.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.31 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         68     
              C15' -O5   -C15     1.555   1.555   1.555             21.40 Deg. 
PLAT793_ALERT_4_G The Model has Chirality at C4      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C6      (Verify) ....          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      

   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
   9 ALERT level G = General information/check it is not something unexpected

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

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