Acta Cryst. (2009). E65, o753  [ doi:10.1107/S1600536809008253 ]

(1S*,2R*,4aS*,6aS*,6bR*,10S*,12aR*,14aS*)-10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethylperhydropicene-4a,14a-carbolactone

D.-W. Ou-yang, J.-P. Gao, Q.-S. Li and J.-P. Guo

Online 14 March 2009

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.005 Å
• R factor = 0.052
• wR factor = 0.142
• Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =   246.000
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H15B   ..  H26B    ..       1.82 Ang. 
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H19A   ..  H27A    ..       1.87 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?

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           25.01
           From the CIF: _reflns_number_total               2428
           Count of symmetry unique reflns         2445
           Completeness (_total/calc)             99.30%
           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 ..      C18        
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 C3      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C13     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C14     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C17     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C18     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C19     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C20     (Verify) ....          S      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
  12 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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