(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2850 [ doi:10.1107/S1600536810040699 ]

(4S)-(-)-4-Benzyl-2,2-dimethyl-3-o-toluoyl-1,3-oxazolidine

A. K. Gzella, M. Chrzanowska, A. Dreas and Z. Meissner

Online 20 October 2010

Key indicators

Single-crystal X-ray study
T = 130 K
Mean (C-C) = 0.002 Å
R factor = 0.027
wR factor = 0.073
Data-to-parameter ratio = 15.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         23      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         13      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................      84.48 Perc.
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         21      

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           75.46
           From the CIF: _reflns_number_total               3332
           Count of symmetry unique reflns         2075
           Completeness (_total/calc)            160.58%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1257
           Fraction of Friedel pairs measured     0.606
           Are heavy atom types Z>Si present         no
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !
PLAT791_ALERT_4_G Note: The Model has Chirality at C4     (Verify)          S      

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

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