(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o4062-o4063 [ doi:10.1107/S1600536807044339 ]

2,19-Dihydroxy-3-oxo-(2,4,19)-24-nor-olean-12-en-28-oic acid monohydrate

W. Waratchareeyakul, K. Seatyoa, S. Chantrapromma and H.-K. Fun

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.039
wR factor = 0.110
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         30 Ang. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          5      

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           33.22
           From the CIF: _reflns_number_total               5485
           Count of symmetry unique reflns         5499
           Completeness (_total/calc)             99.75%
           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_1_G Confirm the Absolute Configuration of C2     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C18    = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C19    = .          S      

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

  12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check