(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2076-o2078 [ doi:10.1107/S1600536805017733 ]

(Z)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylamino]methylene}-4-[(E)-(4-ethylphenyl)diazenyl]cyclohexa-2,4-dienone

O. Sahin, C. Albayrak, M. Odabasoglu and O. Büyükgüngör

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.010 Å
Disorder in main residue
R factor = 0.107
wR factor = 0.313
Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         36 Perc. 

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.107
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.313
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.129
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13       
PLAT082_ALERT_2_C High R1 Value ..................................       0.11       
PLAT084_ALERT_2_C High R2 Value ..................................       0.31       
PLAT301_ALERT_3_C Main Residue  Disorder .........................       7.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10       
PLAT731_ALERT_1_C Bond    Calc     0.83(6), Rep     0.83(2) ......       3.00 su-Rat
              O2   -H2      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(5), Rep     0.84(2) ......       2.50 su-Rat
              O3   -H3      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.83(6), Rep     0.83(2) ......       3.00 su-Rat
              O2   -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(5), Rep     0.84(2) ......       2.50 su-Rat
              O3   -H3      1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.85(5), Rep     1.85(2) ......       2.50 su-Rat
              H3   -O1      1.555   4.556                                       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.80 Deg.  
              C2A  -C3   -C2B     1.555   1.555   1.555                         

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

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