(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2437 [ doi:10.1107/S1600536809032565 ]

3,4-O-Isopropylidene-2,7-di-O-p-tolylsulfonyl--L-xylo-3-heptulo-3,6-furanosononitrile

L. Ma, Y.-F. Li, X.-B. Meng and Z.-J. Li

Online 12 September 2009

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.005 Å
R factor = 0.049
wR factor = 0.127
Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.24 Ratio
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.89
           From the CIF: _reflns_number_total               4781
           Count of symmetry unique reflns         3211
           Completeness (_total/calc)            148.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1570
           Fraction of Friedel pairs measured     0.489
           Are heavy atom types Z>Si present        yes
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.16 mm   
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C13     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C16     (Verify) ....          R      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check