(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o919-o921 [ doi:10.1107/S1600536806003151 ]

(17S)-2,3,18,23,24-Pentahydroxy-19(1817)-abeo-28-norolean-12-en-21-one from the rhizome of Phlomis umbrosa

P. Liu, W. Qiao, W. Jia, J. Teng and H.-Q. Duan

Online 8 February 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.005 Å
R factor = 0.045
wR factor = 0.119
Data-to-parameter ratio = 9.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    P 2ab 2ab     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.18 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.74 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H15A   ..  H26C    ..       1.83 Ang.  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2     ..  H4      ..       2.12 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           26.41
           From the CIF: _reflns_number_total               3012
           Count of symmetry unique reflns         3012
           Completeness (_total/calc)            100.00%
           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

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

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion