(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o854 [ doi:10.1107/S1600536811007677 ]

1-(2-Hydroxyethyl)-3-[(2-hydroxyethyl)amino]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Z.-X. Xie and S.-Y. Zhao

Online 12 March 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.098
Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ...          1      
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          2      

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O9     --  C33     ..       5.16 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O14    --  C52     ..       5.11 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C58    --  C59     ..       5.33 su   
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         32 A   3 
PLAT736_ALERT_1_C H...A   Calc     1.90(4), Rep   1.903(18) ......       2.22 su-Ra
              H8A  -O10     1.555   2.666                    #        168      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        143      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         65      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         26      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         13      

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

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