(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o299-o300 [ doi:10.1107/S1600536804001564 ]

1-Cyclohexylmethoxymethyl-5-[2-hydroxy-1-(hydroxymethyl)ethylamino]cyclohexane-1,2,3,4-tetraol

H. Zhang, W.-F.. Li, K.-W. Wang and Y. J. Pan

Online 30 January 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.003 Å
R factor = 0.036
wR factor = 0.087
Data-to-parameter ratio = 9.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.59 Ratio 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H3     ..  H6D      =       1.72 Ang.  

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.61 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C9B     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....       C15B     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      17.00 Perc. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1     ..  H6       =       2.11 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3     ..  O7       =       2.66 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      11.10 Deg.  
              C9B  -C7   -C9      1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      14.30 Deg.  
              C17B -C12  -C17A    1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      17.80 Deg.  
              C15B -C14  -C15A    1.555   1.555   1.555                         

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.74
           From the CIF: _reflns_number_total               2590
           Count of symmetry unique reflns         2589
           Completeness (_total/calc)            100.04%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         1
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   3 ALERT type 4 Improvement, methodology, query or suggestion