(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o770-o771 [ doi:10.1107/S1600536811006659 ]

Eprosartan mesylate, an angiotensin II receptor antagonist

J.-J. Qian, X.-R. Hu, J. Gu and S.-X. Wu

Online 2 March 2011

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.008 Å
R factor = 0.083
wR factor = 0.225
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O4     --  C19     ..      22.40 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C8     --  C9      ..      10.50 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C9     --  C10     ..       9.50 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C22    --  C23     ..      13.29 su   
PLAT782_ALERT_2_B Unusual geometry for C-CO2   moiety involving ..         C19     

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.350
            Test value =      1.200
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.18      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       1.35 eA-3 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.88 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       4.65 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference S1     --  C11     ..       0.16 Ang. 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C19     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S2     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          7      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          2      

Alert level G
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          2      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          33 Perc.

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check