Acta Cryst. (2012). E68, o1098  [ doi:10.1107/S1600536812009518 ]

4-[(2-Carboxyethyl)amino]benzoic acid monohydrate

C. Jia, S. Chen and W. Yuan

Online 17 March 2012

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean (C-C) = 0.003 Å
• R factor = 0.056
• wR factor = 0.167
• Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O3     -   H1     ...       1.04 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1     ..  H2      ..       2.10 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          5      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          5      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          5      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   2 ALERT type 5 Informative message, check

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