(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o2142 [ doi:10.1107/S1600536810029168 ]

Cycloart-24-ene-3,26-diol from the leaves of Aglaia exima

K. Awang, X. M. Loong, K. Mohamad, S. L. Chong and S. W. Ng

Online 31 July 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.006 Å
R factor = 0.055
wR factor = 0.143
Data-to-parameter ratio = 8.4

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2     ..  H3      ..       2.00 Ang. 

Alert level C
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1     ..  H4      ..       2.14 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C30 H50 O2                                                       

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           25.00
           From the CIF: _reflns_number_total               4970
           Count of symmetry unique reflns         4972
           Completeness (_total/calc)             99.96%
           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
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C11    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C16    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C18    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C22    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C23    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C31    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C35    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C41    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C46    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C48    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C52    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C53    (Verify)          R      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
  16 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check