(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2564-o2565 [ doi:10.1107/S160053680903829X ]

11,13-Dihydrolactucin-8-O-acetate hemihydrate

C. F. Fronczek, M. L. Gomez-Barrios, N. H. Fischer and F. R. Fronczek

Online 30 September 2009

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.002 Å
R factor = 0.027
wR factor = 0.068
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H13A   ..  H15A    ..       2.07 Ang. 

Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio

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           69.04
           From the CIF: _reflns_number_total               5642
           Count of symmetry unique reflns         3192
           Completeness (_total/calc)            176.75%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2450
           Fraction of Friedel pairs measured     0.768
           Are heavy atom types Z>Si present         no
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C14A     
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C6      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C6A     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C7A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C8A     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11A    (Verify) ....          S      

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

   3 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
   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