(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1675 [ doi:10.1107/S1600536811021751 ]

3,6,8-Trihydroxy-3,4,5,7-tetramethyl-3,4-dihydroisocoumarin

Y.-W. Tao and Y. Wang

Online 18 June 2011

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.002 Å
R factor = 0.025
wR factor = 0.069
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          3      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      

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           68.20
           From the CIF: _reflns_number_total               2199
           Count of symmetry unique reflns         1302
           Completeness (_total/calc)            168.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       897
           Fraction of Friedel pairs measured     0.689
           Are heavy atom types Z>Si present         no
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C10     
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          S      

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

   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
   1 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check