(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1094-o1096 [ doi:10.1107/S1600536806005435 ]

(Z)-6-[(2-Methoxyphenylamino)methylene]-4-methylcyclohexa-2,4-dien-1(2H)-one monohydrate

M. Odabasoglu, C. Albayrak and O. Büyükgüngör

Online 22 February 2006

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
R factor = 0.042
wR factor = 0.090
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc. 
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1     -   H1     ...       1.02 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H8     ..  O5      ..       2.83 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.859(10) ......       3.00 su-Rat
              O5   -H5A     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.83(3), Rep   0.833(10) ......       3.00 su-Rat
              O6   -H6A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.859(10) ......       3.00 su-Rat
              O5   -H5A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.83(3), Rep   0.833(10) ......       3.00 su-Rat
              O6   -H6A     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.05(3), Rep   2.052(12) ......       2.50 su-Rat
              H5A  -O1      1.555   2.655                                       
PLAT736_ALERT_1_C H...A   Calc     2.11(3), Rep   2.111(13) ......       2.31 su-Rat
              H6A  -O1      1.555   2.655                                       

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   1 ALERT type 4 Improvement, methodology, query or suggestion