(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, o1157-o1159 [ doi:10.1107/S1600536806006167 ]

6-(Acetoxymethyl)-5-chloro-2-[(2R,3R,4R,5S)-3,4-diacetoxy-2,5-bis(chloromethyl)-2,3,4,5-tetrahydrofuran-2-yloxy]-3,4,5,6-tetrahydro-2H-pyran-3,4-diyl diacetate toluene solvate

H.-L. Wen, Z.-J. Fang, Z.-S. Wu and M.-Y. Xie

Online 24 February 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.010 Å
R factor = 0.063
wR factor = 0.153
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.756     0.960
            Tmin(prime) and Tmax expected:      0.930     0.962
            RR(prime) =      0.815
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.81       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.00 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.77 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.51 Ratio 
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   C23    -   C24     ..       6.99 su    
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   C24    -   C25     ..       5.56 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C9     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C24     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  O9      ..       3.25 Ang.  
PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su ..       0.10       

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           26.32
           From the CIF: _reflns_number_total               7000
           Count of symmetry unique reflns         3989
           Completeness (_total/calc)            175.48%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3011
           Fraction of Friedel pairs measured     0.755
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  13 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion