(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, o1987-o1988 [ doi:10.1107/S1600536805016831 ]

(2S,3R,4R,5R)-2-(tert-Butyldimethylsilyloxymethyl)-2,4,5-trimethyltetrahydrofuran-3,4-diol

H.-T. Fan, M. Schürmann, H. Preut and N. Krause

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.012 Å
R factor = 0.067
wR factor = 0.182
Data-to-parameter ratio = 8.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         12       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.36
           From the CIF: _reflns_number_total               1607
           From the CIF: _diffrn_reflns_limit_ max hkl   14.   10.   13.
           From the CIF: _diffrn_reflns_limit_ min hkl  -14.  -10.  -13.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   14.   14.   13.
           Calculated minimum hkl  -14.  -14.  -13.
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           25.36
           From the CIF: _reflns_number_total               1607
           Count of symmetry unique reflns         1639
           Completeness (_total/calc)             98.05%
           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        yes

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

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion