(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1704-o1706 [ doi:10.1107/S1600536803022165 ]

2-Amino-5-methylpyridinium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate monohydrate

R.-C. Xuan, Y.-H. Wan, W.-X. Hu, Z.-Y. Yang, D.-P. Cheng and R.-R. Xuan

Online 15 October 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.049
wR factor = 0.137
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.09 Ratio 
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1     -   H1       =       1.06 Ang.  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H4     ..  H5B      =       2.12 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C6 H9 N2                                                          
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              H2 O                                                              

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   1 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
   2 ALERT type 4 Improvement, methodology, query or suggestion