(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o3013 [ doi:10.1107/S1600536810041188 ]

Yuzurimine from of Daphniphyllum macropodum Miq.

Y. Cheng and X.-J. He

Online 31 October 2010

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
R factor = 0.044
wR factor = 0.120
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C14    --  C26     ..      10.02 su   

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.56      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O6     --  C26     ..       6.07 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24     
PLAT410_ALERT_2_C Short Intra H...H Contact  H3A    ..  H7A     ..       1.96 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      

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           26.37
           From the CIF: _reflns_number_total               2836
           Count of symmetry unique reflns         2841
           Completeness (_total/calc)             99.82%
           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
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C15      
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C4     (Verify)          R      
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 C8     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C15    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C18    (Verify)          S      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
  10 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check