(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o3501
[ doi:10.1107/S1600536812048647 ]

Glabridin

V. Tantishaiyakul, K. Suknuntha, S. Saithong and C. Pakawatchai

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.046
wR factor = 0.095
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O3     -   H3A    ...          ?      

Alert level C
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      3.016      

Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               2866
           Count of symmetry unique reflns         1680
           Completeness (_total/calc)            170.60%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1186
           Fraction of Friedel pairs measured     0.706
           Are heavy atom types Z>Si present         no
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G Note: The Model has Chirality at C11    (Verify)          R      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          77 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   8 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check