Acta Cryst. (2010). E66, o154  [ doi:10.1107/S1600536809053380 ]

Ethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylene-14-oxotetracyclo[11.2.1.0^1,10.0^4,9]hexadecane-5-carboxylate

H. Shi

Online 16 December 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.010 Å
• R factor = 0.067
• wR factor = 0.189
• Data-to-parameter ratio = 7.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C21     

Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.52      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.25 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.00 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.40 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C1     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         44      
PLAT234_ALERT_4_C Large Hirshfeld Difference C43    --  C44     ..       0.16 Ang. 

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           25.02
           From the CIF: _reflns_number_total               3451
           Count of symmetry unique reflns         3495
           Completeness (_total/calc)             98.74%
           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
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.11      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
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 The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C6      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C11     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C14     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C24     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C28     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C29     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C32     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C33     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C36     (Verify) ....          S      

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  14 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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