Acta Cryst. (2006). E62, o471-o472  [ doi:10.1107/S1600536805043114 ]

(2S*,3S*,4R*,5R*)-3,4,5-Trihydroxy-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2H-pyran-2-yl benzoate

X.-J. He, E. Lobkovsky and R. H. Liu

Online 7 January 2006

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean (C-C) = 0.001 Å
• Disorder in main residue
• R factor = 0.032
• wR factor = 0.092
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.36 Ratio 

Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1O    ..  H4AA    ..       2.09 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O4     ..  C7      ..       2.90 Ang.  

Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.70 mm    
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.65 Ratio 
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          5       

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           37.78
           From the CIF: _reflns_number_total               3768
           Count of symmetry unique reflns         3858
           Completeness (_total/calc)             97.67%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   4 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

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