(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2172-o2174 [ doi:10.1107/S1600536805018520 ]

3-O-Benzoyl-1,2-O-isopropylidene--D-fructopyranose

V. Langer, J. Micová, B. Steiner and M. Koós

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.041
wR factor = 0.103
Data-to-parameter ratio = 7.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size .......       1.00 mm    
PLAT417_ALERT_2_B Short Inter D-H..H-D       H4     ..  H5      ..       2.01 Ang.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.766     0.996
            Tmin' and Tmax expected:      0.897     0.996
            RR' =      0.854
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.85       
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.97       
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C9A     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc. 
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O1A     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O1B     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5     ..  O4      ..       2.66 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12       

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           25.42
           From the CIF: _reflns_number_total               1700
           Count of symmetry unique reflns         1702
           Completeness (_total/calc)             99.88%
           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

   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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion