(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2899 [ doi:10.1107/S160053681004208X ]

6-Hydroxy-5,6-dihydrosalviasperanol

S. I. J. Asik, I. A. Razak, A. W. Salae, S. Chantrapromma and H.-K. Fun

Online 23 October 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.107
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         33      

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           32.39
           From the CIF: _reflns_number_total               3534
           Count of symmetry unique reflns         3568
           Completeness (_total/calc)             99.05%
           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         no
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C6     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C7     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10    (Verify)          R      

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check