(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o1901 [ doi:10.1107/S1600536808027839 ]

5-{(2S,3R,4S,5S,6R)-3,4-Dihydroxy-6-hydroxymethyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydropyran-2-yloxy]tetrahydropyran-2-yloxy}-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one monohydrate

Y. Chen, A. Wang, H. Gao and S. Niu

Key indicators

Single-crystal X-ray study
T = 113 K
Mean (C-C) = 0.004 Å
R factor = 0.045
wR factor = 0.111
Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  O12    ..  C4      ..       2.87 Ang. 

Alert level C
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H4''   ..  H6''3   ..       2.10 Ang. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels ..........         27      

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           27.13
           From the CIF: _reflns_number_total               3332
           Count of symmetry unique reflns         3342
           Completeness (_total/calc)             99.70%
           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
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         10      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C1''   ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C2''   ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3''   ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C4''   ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C5''   ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C1'''  ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C2'''  ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3'''  ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C4'''  ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C5'''  ...          S      

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

   1 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
   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